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

• ChemBase ID: 114660
• Molecular Formular: C13H11Cl2N5O
• Molecular Mass: 324.16534
• Monoisotopic Mass: 323.03406536
• SMILES: c12c(c(nc(n1)Cl)Nc1cc(c(cc1)OC)Cl)cnn2C
• Canonical SMILES: COc1ccc(cc1Cl)Nc1nc(Cl)nc2c1cnn2C
• InChI: InChI=1S/C13H11Cl2N5O/c1-20-12-8(6-16-20)11(18-13(15)19-12)17-7-3-4-10(21-2)9(14)5-7/h3-6H,1-2H3,(H,17,18,19)
• InChIKey: FTXDKWWLXUQBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11518857
• PubChem SID: 162100243
• PubChem CID: 27368996

CALCULATED PROPERTIES

• Acid pKa: 15.181721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2531776
• LogD (pH = 7.4): 3.2532418
• Log P: 3.2532425
• Molar Refractivity: 93.4723 cm^3
• Polarizability: 31.157059 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.67453

Product Information

• Purity: 95+%