2-{4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenol

• ChemBase ID: 159886
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c1nc(c2c(n1)n(nc2c1ccccc1O)C(C)(C)C)N
• Canonical SMILES: Oc1ccccc1c1nn(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)9-6-4-5-7-10(9)21/h4-8,21H,1-3H3,(H2,16,17,18)
• InChIKey: CPZBAYHPGAUAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenol
• IUPAC Traditional name: 2-{4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl}phenol
• Synonyms: Hydroxy-PP; 4-Amino-1-tert-butyl-3-(2-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• CAS Number: 1027572-46-8
• PubChem SID: 162254021
• PubChem CID: 11254590

CALCULATED PROPERTIES

• Acid pKa: 8.962276
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3739861
• LogD (pH = 7.4): 2.3443449
• Log P: 2.412937
• Molar Refractivity: 93.4706 cm^3
• Polarizability: 32.18175 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A602955

An inhibitor of enzymes.