ChemSpider 2D Image | PP2 | C15H16ClN5

PP2

  • Molecular FormulaC15H16ClN5
  • Average mass301.774 Da
  • Monoisotopic mass301.109436 Da
  • ChemSpider ID4712

More details:






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

172889-27-9 [RN]
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 3-(4-chlorophenyl)-1-(1,1-dimethylethyl)- [ACD/Index Name]
1-tert-butyl-3-(4-chlorophenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
3-(4-Chlorophenyl)-1-(2-methyl-2-propanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
3-(4-Chlorophényl)-1-(2-méthyl-2-propanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-1-(2-methyl-2-propanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
1-(tert-butyl)-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
1-(tert-butyl)-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
1-(tert-butyl)-3-(4-chlorophenyl)-4-aminopyrazolo[3,4-d]pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG 1879 [DBID]
AGL 1879 [DBID]
Bio2_000399 [DBID]
Bio2_000879 [DBID]
KBio2_000458 [DBID]
KBio2_003026 [DBID]
KBio2_005594 [DBID]
KBio3_000855 [DBID]
KBio3_000856 [DBID]
KBioGR_000458 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 096440
    • Chemical Class:

      A member of the class of pyrazolopyrimidine that is pyrazolo[3,4-<ital>d</ital>]pyrimidin-4-amine bearing additional <ital>tert</ital>-butyl and 4-chlorophenyl substituents at positions 1 and 3 respec tively. ChEBI CHEBI:78331
    • Bio Activity:

      Enzymes Tocris Bioscience 1407
      Kinases Tocris Bioscience 1407
      Potent, selective Src family kinase inhibitor Tocris Bioscience 1407
      PP2(AGL 1879) is a potent, reversible, ATP-competitive, and selective inhibitor of the Src family of protein tyrosine kinases with IC50s of 4/5/5/100 nM for p56lck/p59fynT/Hck/Src respectively. MedChem Express
      PP2(AGL 1879) is a potent, reversible, ATP-competitive, and selective inhibitor of the Src family of protein tyrosine kinases with IC50s of 4/5/5/100 nM for p56lck/p59fynT/Hck/Src respectively.; IC50 Value: 4 nM (p56lck); 5 nM (p59fynT); 5 nM (Hck); 100 nM (Src) [1]; PP2 inhibits p56lck (IC50 = 4 nM), p59fynT (IC50 = 5 nM), Hck (IC50 = 5 nM), and Src (IC50 = 100 nM). MedChem Express HY-13805
      Protein Tyrosine Kinase/RTK MedChem Express HY-13805
      Protein Tyrosine Kinase/RTK; MedChem Express HY-13805
      Selective inhibitor of Src-family tyrosine kinases. Inhibits p56lck and p59fynT (IC50 values are 4 and 5 nM respectively). Displays > 10000-fold selectivity over ZAP-70 and JAK2. Moderately inhibits C SK (IC50 = 0.73 ?M). Negative control PP 3 (Cat. No. 2794) also available. Tocris Bioscience 1407
      Selective inhibitor of Src-family tyrosine kinases. Inhibits p56lck and p59fynT (IC50 values are 4 and 5 nM respectively). Displays > 10000-fold selectivity over ZAP-70 and JAK2. Moderately inhibits CSK (IC50 = 0.73 ?M). Negative control PP 3 (Cat. No. 2794) also available. Tocris Bioscience 1407
      Selective inhibitor of Src-family tyrosine kinases. Inhibits p56lck and p59fynT (IC50 values are 4 and 5 nM respectively). Displays > 10000-fold selectivity over ZAP-70 and JAK2. Moderately inhibits CSK (IC50 = 0.73 muM). Negative Control also available. Tocris Bioscience 1407
      Selective inhibitor of Src-family tyrosine kinases. Inhibits p56lck and p59fynT (IC50 values are 4 and 5 nM respectively). Displays > 10000-fold selectivity over ZAP-70 and JAK2. Moderately inhibits CSK (IC50 = 0.73 muM). Negative control PP 3 (Cat. No. 2794) also available. Tocris Bioscience 1407
      Src MedChem Express HY-13805
      Src Family Kinases Tocris Bioscience 1407
      Src Kinases Tocris Bioscience 1407

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

Density: 1.4±0.1 g/cm3
Boiling Point: 493.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.3±27.3 °C
Index of Refraction: 1.676
Molar Refractivity: 83.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 213.99
ACD/KOC (pH 5.5): 1596.77
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.34
ACD/KOC (pH 7.4): 1681.47
Polar Surface Area: 70 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 222.3±7.0 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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-009  (Modified Grain method)
    Subcooled liquid VP: 2.98E-007 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):  10.26
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1082.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -11.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0038
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9786  (months      )
   Biowin4 (Primary Survey Model) :   2.9852  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2272
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8941
 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):  3.97E-005 Pa (2.98E-007 mm Hg)
  Log Koa (Koawin est  ): 14.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0755 
       Octanol/air (Koa) model:  119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.732 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.4908 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8804
      Log Koc:  3.945 

 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 = 2.066 (BCF = 116.4)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.189E+009  hours   (2.162E+008 days)
    Half-Life from Model Lake : 5.661E+010  hours   (2.359E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       4.53e-006       1.27         1000       
   Water     9.05            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.977           1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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