6-chloro-N-(4-methoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 114671
• Molecular Formular: C18H14ClN5O
• Molecular Mass: 351.78966
• Monoisotopic Mass: 351.08868777
• SMILES: c12n(ncc1c(nc(n2)Cl)Nc1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)Nc1nc(Cl)nc2c1cnn2c1ccccc1
• InChI: InChI=1S/C18H14ClN5O/c1-25-14-9-7-12(8-10-14)21-16-15-11-20-24(13-5-3-2-4-6-13)17(15)23-18(19)22-16/h2-11H,1H3,(H,21,22,23)
• InChIKey: WYKRADYNOGISPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(4-methoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-(4-methoxyphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-Chloro-N-(4-methoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD11518868
• PubChem SID: 162100018
• PubChem CID: 27369021

CALCULATED PROPERTIES

• Acid pKa: 15.521531
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.307123
• LogD (pH = 7.4): 4.307156
• Log P: 4.307156
• Molar Refractivity: 98.1258 cm^3
• Polarizability: 37.704678 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.70153

Product Information

• Purity: 95+%