6-chloro-1-methyl-N-(2-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 114662
• Molecular Formular: C13H12ClN5
• Molecular Mass: 273.72088
• Monoisotopic Mass: 273.07812309
• SMILES: c12c(c(nc(n1)Cl)Nc1c(C)cccc1)cnn2C
• Canonical SMILES: Clc1nc(Nc2ccccc2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H12ClN5/c1-8-5-3-4-6-10(8)16-11-9-7-15-19(2)12(9)18-13(14)17-11/h3-7H,1-2H3,(H,16,17,18)
• InChIKey: NNNRJIBKLYARMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-methyl-N-(2-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-1-methyl-N-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-Chloro-1-methyl-N-(2-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD11518859
• PubChem SID: 162099499
• PubChem CID: 27369000

CALCULATED PROPERTIES

• Acid pKa: 15.359066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3202262
• LogD (pH = 7.4): 3.3202896
• Log P: 3.3202906
• Molar Refractivity: 87.2455 cm^3
• Polarizability: 28.452446 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.38753

Product Information

• Purity: 95+%