3-benzyl-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 159884
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: c1nc(c2c(n1)n(nc2Cc1ccccc1)C(C)(C)C)N
• Canonical SMILES: Nc1ncnc2c1c(Cc1ccccc1)nn2C(C)(C)C
• InChI: InChI=1S/C16H19N5/c1-16(2,3)21-15-13(14(17)18-10-19-15)12(20-21)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H2,17,18,19)
• InChIKey: DCRVCTFFEZBXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-benzyl-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-(1,1-Dimethylethyl)-3-(phenylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine; 1-B-PP1; 4-Amino-1-tert-butyl-3-benzylpyrazolo[3,4-d]pyrimidine

Database IDs

• CAS Number: 186895-85-2
• PubChem SID: 162254019
• PubChem CID: 29971386

CALCULATED PROPERTIES

• Acid pKa: 19.982706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7402611
• LogD (pH = 7.4): 2.6090894
• Log P: 2.6491365
• Molar Refractivity: 96.0389 cm^3
• Polarizability: 31.97573 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethanol; Methanol
• Apperance: Tan Solid
• Melting Point: 137-139°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A602945

A derivative of 4-aminopyrazolo[3,4-d]pyridine as tyrosine kinase inhibitor.

REFERENCES

• Dohmen, R., et al.: Science, 263, 1273 (1994)
• Davies, S., et al.: Biochem. J., 351, 95 (1994)
• Gregan, J., et al.: Mol. Biol. Cell., 14, 3876 (1994)
• Zeidler, M., et al.: Nat. Biotechnol., 22, 871 (1994)
• Knight, Z., et al.: Cell, 128, 425 (1994)