1-tert-butyl-3-[(3-methylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 6302
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: CC(C)(C)n1nc(c2c1ncnc2N)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cc1nn(c2c1c(N)ncn2)C(C)(C)C
• InChI: InChI=1S/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20)
• InChIKey: FYCOTGCSHZKHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3-[(3-methylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-tert-butyl-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine; 1-(1,1-Dimethylethyl)-3-[(3-methylphenyl)methyl]-1H-Pyrazolo[3,4-d]pyrimidin-4-amine; 3-MB-PP1; 4-Amino-1-tert-butyl-3-(3-methylbenzyl)pyrazolo[3,4-d]pyrimidine

Database IDs

• CAS Number: 956025-83-5
• PubChem SID: 162103369
• PubChem CID: 24865390

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.982702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2536979
• LogD (pH = 7.4): 3.1225123
• Log P: 3.162558
• Molar Refractivity: 101.0801 cm^3
• Polarizability: 33.74135 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.38
• LOG S: -3.76
• Solubility (Water): 5.09e-02 g/l

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 130-132°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

DrugBank - DB08699

Drug information: experimental

Toronto Research Chemicals - A602960

A highly potent and uniquely specific tyrosine kinase inhibitor of a rationally engineered v-Src tyrosine kinase.

REFERENCES

• Habelhah, H., et al.: J. Biol. Chem., 276, 18090 (2001)
• Shokat, K., et al.: Drug Discov. Today, 7, 872 (2001)
• Gregan, J., et al.: Mol. Biol. Cell., 14, 3876 (2001)
• Jones, M., et al.: Curr. Biol., 15, 160 (2001)