ChemSpider 2D Image | 6-[(2-{[4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino}ethyl)amino]nicotinonitrile | C22H18Cl2N8

6-[(2-{[4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino}ethyl)amino]nicotinonitrile

  • Molecular FormulaC22H18Cl2N8
  • Average mass465.338 Da
  • Monoisotopic mass464.103149 Da
  • ChemSpider ID8131728

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

252917-06-9 [RN]
3-Pyridinecarbonitrile, 6-[[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]- [ACD/Index Name]
6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile
6-[(2-{[4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino}ethyl)amino]nicotinonitrile [ACD/IUPAC Name]
6-[(2-{[4-(2,4-Dichlorophényl)-5-(5-méthyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino}éthyl)amino]nicotinonitrile [French] [ACD/IUPAC Name]
6-[(2-{[4-(2,4-Dichlorphenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino}ethyl)amino]nicotinonitril [German] [ACD/IUPAC Name]
6-[[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-3-pyridinecarbonitrile
CHIR 99021 [Trade name]
[252917-06-9]
234CMT4GK4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1386
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1386
      no pictogram Axon Medchem 1386
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1386
      Warning Axon Medchem 1386
    • Target Organs:

      GSK-3 inhibitor TargetMol T2310
    • Chemical Class:

      A member of the class of aminopyrimidines that is 2-aminopyrimidine substituted at positions N2, 5 and 6 by (5-cyanopyridin-2-yl)ethyl, 4-methylimidazol-2-yl and 2,4-dichlorophenyl groups respectively . ChEBI CHEBI:91091
    • Bio Activity:

      <p>Potent, selective and ATP-competitive GSK-3 inhibitor (IC<sub>50</sub> values are 6.7 and 10 nM for GSK-3&beta; and GSK-3&alpha; respectively).</p> <p><br />Wnt signaling activator which is commonly used with&nbsp;<a href=pd-0325901.html title=PD 0325901 | 2i condition MEK inhibitor | Hello Bio target=_self>PD 032501</a> as part of the 2i condition.</p> <p><br />Exhibits no cross reactivity against CDKs and exhibits &gt;500-fold selectivity for GSK3 over other protein kinases and &gt;800-fold selectivity over &gt;20 other enzymes and receptors.</p> <p><br />Promotes self-renewal of embryonic stem cells and enables mouse embryonic fibroblast (MEF) reprogramming into iPSCs.</p> <p><br />Water soluble <a href=/chir-99021-trihydrochloride.html title=CHIR 99021 trihydrochloride | Water soluble GSK3 inhibitor | Hello Bio target=_self>CHIR 99021 trihydrochloride</a> also available.</p> Hello Bio HB1261
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1261
      Cell process/Stem cells/Dedifferentiation Hello Bio HB1261
      Enzymes Tocris Bioscience 4423
      Enzymes/Kinase/GSK-3 Hello Bio HB1261
      Glycogen Synthase Kinase 3 Tocris Bioscience 4423
      GSK-3 MedChem Express HY-10182
      GSK-3??/?? TargetMol T2310
      Highly selective GSK-3 inhibitor Tocris Bioscience 4423
      Kinases Tocris Bioscience 4423
      PI3K/Akt/mTOR ; Wnt/Hedgehog/Notch; MedChem Express HY-10182
      PI3K/Akt/mTOR Signaling TargetMol T2310
      Potent and highly selective inhibitor of glycogen synthase kinase 3 (GSK-3) (IC50 values are 6.7 and 10 nM for GSK-3? and GSK-3? respectively). Exhibits >500-fold selectivity for GSK-3 over closely re lated kinases; also displays >800-fold selectivity against 45 additional enzymes and receptors. In combination with tranylcypromine (Cat. No. 3852), enables reprogramming of mouse embryonic fibroblast s, transduced by Oct4 and Klf4 only, into iPSCs. Enhances mouse and human ESC self-renewal when used in combination with PD 0325901 (Cat. No. 4192). Tocris Bioscience 4423
      Potent and highly selective inhibitor of glycogen synthase kinase 3 (GSK-3) (IC50 values are 6.7 and 10 nM for GSK-3? and GSK-3? respectively). Exhibits >500-fold selectivity for GSK-3 over closely related kinases; also displays >800-fold selectivity against 45 additional enzymes and receptors. In combination with tranylcypromine (Cat. No. 3852), enables reprogramming of mouse embryonic fibroblasts, transduced by Oct4 and Klf4 only, into iPSCs. Enhances mouse and human ESC self-renewal when used in combination with PD 0325901 (Cat. No. 4192). Tocris Bioscience 4423
      Potent and highly selective inhibitor of glycogen synthase kinase 3 (GSK-3) (IC50 values are 6.7 and 10 nM for GSK-3beta and GSK-3alpha respectively). Exhibits >500-fold selectivity for GSK-3 over closely related kinases; also displays >800-fold selectivity against 45 additional enzymes and receptors. In combination with tranylcypromine (Cat. No. 3852), enables reprogramming of mouse embryonic fibroblasts, transduced by Oct4 and Klf4 only, into iPSCs. Enhances mouse and human ESC self-renewal when used in combination with PD 0325901 (Cat. No. 4192). Allows formation of extended pluripotent stem (EPS) cells in combination with (S)-(+)-Dimethindene maleate (Cat.No. 1425), minocycline hydrochloride (Cat.No. 3268) and human leukemia inhibitory factor. Tocris Bioscience 4423
      Potent, selective GSK3 inhibitor. Wnt signaling activator. Hello Bio HB1261

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 784.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.1±3.0 kJ/mol
Flash Point: 428.0±35.7 °C
Index of Refraction: 1.700
Molar Refractivity: 121.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 754.72
ACD/KOC (pH 5.5): 3888.50
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 828.99
ACD/KOC (pH 7.4): 4271.12
Polar Surface Area: 115 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 87.9±5.0 dyne/cm
Molar Volume: 314.2±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-017  (Modified Grain method)
    Subcooled liquid VP: 4.27E-014 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.06395
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025263 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.154E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -18.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0992
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1163  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4764  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7311
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9663
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.69E-012 Pa (4.27E-014 mm Hg)
  Log Koa (Koawin est  ): 22.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E+005 
       Octanol/air (Koa) model:  1.54E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.0388 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.595E+005
      Log Koc:  5.203 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.911 (BCF = 815.1)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.613E+016  hours   (2.755E+015 days)
    Half-Life from Model Lake : 7.214E+017  hours   (3.006E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.55e-006       2.82         1000       
   Water     3.36            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  8.04            3.89e+004    0          
     Persistence Time: 8.84e+003 hr




                    

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