ChemSpider 2D Image | 4-Amino-5-(methylphenyl)-7-(t-butyl)pyrazolo-(3,4-d)pyrimidine | C16H19N5

4-Amino-5-(methylphenyl)-7-(t-butyl)pyrazolo-(3,4-d)pyrimidine

  • Molecular FormulaC16H19N5
  • Average mass281.356 Da
  • Monoisotopic mass281.164032 Da
  • ChemSpider ID1357

More details:






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

172889-26-8 [RN]
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-(1,1-dimethylethyl)-3-(4-methylphenyl)- [ACD/Index Name]
1-tert-butyl-3-(4-methylphenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
3-(4-Methylphenyl)-1-(2-methyl-2-propanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
3-(4-Methylphenyl)-1-(2-methyl-2-propanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
3-(4-Méthylphényl)-1-(2-méthyl-2-propanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
4-Amino-5-(methylphenyl)-7-(t-butyl)pyrazolo-(3,4-d)pyrimidine
MFCD01076570 [MDL number]
[172889-26-8]
1-(1,1-Dimethylethyl)-1-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

12L-341S [DBID]
AGL 1872 [DBID]
AGL 1872;EI 275;PP 1;PP-1 [DBID]
Bio1_000201 [DBID]
Bio1_000690 [DBID]
Bio1_001179 [DBID]
Bio2_000357 [DBID]
Bio2_000837 [DBID]
CBiol_001915 [DBID]
KBio2_000374 [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1334]
      Enzymes Tocris Bioscience 1397
      Enzymes/Kinase/c-Src Hello Bio [HB1334]
      Kinases Tocris Bioscience 1397
      Potent inhibitor of Src-family tyrosine kinases. Inhibits p56lck and p59fynT (IC50 values are 5 and 6 nM respectively). Displays > 8000-fold selectivity over ZAP-70 and JAK2. Also moderately inhibits p38, CSK, PDGF receptors, RET-derived oncoproteins, c-Kit and Bcr-Abl. Tocris Bioscience 1397
      Potent inhibitor of Src-family tyrosine kinases. Inhibits p56lck and p59fynT (IC50 values are 5 and 6 nM respectively). Displays > 8000-fold selectivity over ZAP-70 and JAK2. Also moderately inhibits p38, CSK, PDGF receptors, RET-derived oncoproteins, c-Kit and Bcr-Abl. Tocris Bioscience 1397
      Potent Src-family tyrosine kinase inhibitor Hello Bio [HB1334]
      Potent Src-family tyrosine kinase inhibitor. Selective for Lck and Fyn T over EGF-R, JAK2 and ZAP -70 (IC<sub>50</sub> values are 5 and 6 nM, 0.25, >50 and > 100 &micro;M respectively). Also inhibits Kit, Bcr-Abl, c-Abl and MAP kinase p38. Shows anti-cancer, antiproliferative and apoptotic actions. Hello Bio [HB1334]
      Potent, selective Src family kinase inhibitor Tocris Bioscience 1397
      PP1(AGL 1872) is a potent and selective Src inhibitor for Lck/Fyn with IC50 of 5 nM/ 6 nM. MedChem Express
      PP1(AGL 1872) is a potent and selective Src inhibitor for Lck/Fyn with IC50 of 5 nM/ 6 nM.; IC50 Value: 0.2 uM (recombinant p60c-src); 0.1 uM (PDGF b-receptor in Swiss 3T3 cell) [1]; Target: Src ; in vitro: PP1/AGL1872 inhibits p60c-src in vitro with an IC50 of 0.2 mmol/L; ie, we found an IC50 '50 times higher than that reported for inhibition of p56Lck in vitro.27 PP2/AGL1879 had a somewhat lower activity in this assay with an IC50 of 0.3 mmol/L [1]. MedChem Express HY-13804
      PP1(AGL 1872) is a potent and selective Src inhibitor for Lck/Fyn with IC50 of 5 nM/ 6 nM.;IC50 Value: 0.2 uM (recombinant p60c-src); 0.1 uM (PDGF b-receptor in Swiss 3T3 cell) [1];Target: Src ;In vitro: PP1/AGL1872 inhibits p60c-src in vitro with an IC50 of 0.2 mmol/L; ie, we found an IC50 '50 times higher than that reported for inhibition of p56Lck in vitro.27 PP2/AGL1879 had a somewhat lower activity in this assay with an IC50 of 0.3 mmol/L [1]. PP1/AGL1872 potently inhibit PDGF b-receptor autokinase activity in Swiss 3T3 cell membranes (IC50 0.1 mmol/L), in preparations of partially purified human PDGF b-receptor (IC50 0.1 mmol/L) and in intact Swiss 3T3 cells (IC50 0.5 mmol/L). PP1/AGL1872 differentially affects cell proliferation driven by different growth factors [1]. Sphingosine and PP1/AGL1872 inhibit the transcription of ks1, an early regeneration gene, at 24 and 48 h of treatment. Sphingosine 2 microM arrested the cells on the G1 phase of the cell cycle, but 1 microM of MedChem Express HY-13804
      Protein Tyrosine Kinase/RTK MedChem Express HY-13804
      Protein Tyrosine Kinase/RTK; MedChem Express HY-13804
      Src MedChem Express HY-13804
      Src Family Kinases Tocris Bioscience 1397
      Src Kinases Tocris Bioscience 1397

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

Density: 1.2±0.1 g/cm3
Boiling Point: 478.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.4±27.3 °C
Index of Refraction: 1.652
Molar Refractivity: 83.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 242.12
ACD/KOC (pH 5.5): 1715.25
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 270.30
ACD/KOC (pH 7.4): 1914.85
Polar Surface Area: 70 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 228.2±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-009  (Modified Grain method)
    Subcooled liquid VP: 4.48E-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):  16.3
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1480.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -10.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2506
   Biowin2 (Non-Linear Model)     :   0.0173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1555  (months      )
   Biowin4 (Primary Survey Model) :   3.1114  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1312
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8636
 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):  5.97E-005 Pa (4.48E-007 mm Hg)
  Log Koa (Koawin est  ): 14.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0502 
       Octanol/air (Koa) model:  63.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.645 
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.7903 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.723 (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 = 1.991 (BCF = 97.97)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.363E+009  hours   (1.401E+008 days)
    Half-Life from Model Lake : 3.669E+010  hours   (1.529E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       4.95e-006       1.25         1000       
   Water     9.22            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.774           1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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