1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1H,2H,4H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 126044
• Molecular Formular: C15H12ClF3N4O
• Molecular Mass: 356.7301896
• Monoisotopic Mass: 356.06517336
• SMILES: C[C@H](Cc1nc(=O)c2c[nH]n(c2n1)c1ccccc1Cl)C(F)(F)F
• Canonical SMILES: C[C@@H](C(F)(F)F)Cc1nc(=O)c2c(n1)n([nH]c2)c1ccccc1Cl
• InChI: InChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8,20H,6H2,1H3/t8-/m1/s1
• InChIKey: WDJDFFUFZOPSJA-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1H,2H,4H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: BAY 73-6691

Database IDs

• CAS Number: 794568-92-6
• PubChem SID: 162220385
• PubChem CID: 16078952
• CHEMBL: 1513993
• Chemspider ID: 21171546
• Wikipedia Title: BAY_73-6691

CALCULATED PROPERTIES

• Acid pKa: 6.028221
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3194652
• LogD (pH = 7.4): 1.5120422
• Log P: 2.5208025
• Molar Refractivity: 102.8466 cm^3
• Polarizability: 30.314785 Å^3
• Polar Surface Area: 57.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true