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

• ChemBase ID: 114670
• Molecular Formular: C17H11Cl2N5
• Molecular Mass: 356.20874
• Monoisotopic Mass: 355.03915074
• SMILES: c12n(ncc1c(nc(n2)Cl)Nc1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)Nc1nc(Cl)nc2c1cnn2c1ccccc1
• InChI: InChI=1S/C17H11Cl2N5/c18-11-5-4-6-12(9-11)21-15-14-10-20-24(13-7-2-1-3-8-13)16(14)23-17(19)22-15/h1-10H,(H,21,22,23)
• InChIKey: SGTRKOSAJYBIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11518867
• PubChem SID: 162099571
• PubChem CID: 27369018

CALCULATED PROPERTIES

• Acid pKa: 14.595838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.06884
• LogD (pH = 7.4): 5.068872
• Log P: 5.0688725
• Molar Refractivity: 96.4674 cm^3
• Polarizability: 37.052402 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 4.37453

Product Information

• Purity: 95+%