6-chloro-N,1-diphenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 114669
• Molecular Formular: C17H12ClN5
• Molecular Mass: 321.76368
• Monoisotopic Mass: 321.07812309
• SMILES: c12n(ncc1c(nc(n2)Cl)Nc1ccccc1)c1ccccc1
• Canonical SMILES: Clc1nc(Nc2ccccc2)c2c(n1)n(nc2)c1ccccc1
• InChI: InChI=1S/C17H12ClN5/c18-17-21-15(20-12-7-3-1-4-8-12)14-11-19-23(16(14)22-17)13-9-5-2-6-10-13/h1-11H,(H,20,21,22)
• InChIKey: KPVPTINGBNRXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N,1-diphenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N,1-diphenylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-Chloro-N,1-diphenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD11518866
• PubChem SID: 162099570
• PubChem CID: 222258

CALCULATED PROPERTIES

• Acid pKa: 15.052001
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.464795
• LogD (pH = 7.4): 4.464827
• Log P: 4.4648275
• Molar Refractivity: 91.6626 cm^3
• Polarizability: 35.193985 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.74553

Product Information

• Purity: 95+%