3-{4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenol

• ChemBase ID: 4042
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: CC(C)(C)n1nc(c2c1ncnc2N)c1cc(ccc1)O
• Canonical SMILES: Oc1cccc(c1)c1nn(c2c1c(N)ncn2)C(C)(C)C
• InChI: InChI=1S/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,21H,1-3H3,(H2,16,17,18)
• InChIKey: CPLGZXQPPYRNRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenol
• IUPAC Traditional name: 3-{4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl}phenol
• Synonyms: 3-(4-Amino-1-Tert-Butyl-1h-Pyrazolo[3,4-D]Pyrimidin-3-Yl)Phenol

Database IDs

• PubChem SID: 46505652; 160967477
• PubChem CID: 657095

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.536038
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3592085
• LogD (pH = 7.4): 2.3508012
• Log P: 2.412937
• Molar Refractivity: 93.4706 cm^3
• Polarizability: 32.17762 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.52
• LOG S: -2.94
• Solubility (Water): 3.25e-01 g/l

DETAILS

DrugBank - DB04463

Drug information: experimental