1-tert-butyl-3-[(2,3-dimethylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 159888
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: c1nc(c2c(n1)n(nc2Cc1c(c(ccc1)C)C)C(C)(C)C)N
• Canonical SMILES: Cc1cccc(c1C)Cc1nn(c2c1c(N)ncn2)C(C)(C)C
• InChI: InChI=1S/C18H23N5/c1-11-7-6-8-13(12(11)2)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)
• InChIKey: GZMWHYZAUUGRJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3-[(2,3-dimethylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-tert-butyl-3-[(2,3-dimethylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 2,3-dMB-PP1; 4-Amino-1-tert-butyl-3-(2,3-dimethylbenzyl)pyrazolo[3,4-d]pyrimidine

Database IDs

• CAS Number: 956026-24-7
• PubChem SID: 162254023
• PubChem CID: 57692131

CALCULATED PROPERTIES

• Acid pKa: 19.982582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.767286
• LogD (pH = 7.4): 3.6359518
• Log P: 3.6759794
• Molar Refractivity: 106.1213 cm^3
• Polarizability: 35.50695 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

REFERENCES

• Tamgueney, T., et al.: Exper. Cell Res., 314, 2299 (2008)