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

• ChemBase ID: 114668
• Molecular Formular: C14H14ClN5
• Molecular Mass: 287.74746
• Monoisotopic Mass: 287.09377315
• SMILES: c12c(c(nc(n1)Cl)Nc1cc(c(cc1)C)C)cnn2C
• Canonical SMILES: Clc1nc(Nc2ccc(c(c2)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H14ClN5/c1-8-4-5-10(6-9(8)2)17-12-11-7-16-20(3)13(11)19-14(15)18-12/h4-7H,1-3H3,(H,17,18,19)
• InChIKey: OWNAKPDKZWOIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11518865
• PubChem SID: 162101130
• PubChem CID: 27369013

CALCULATED PROPERTIES

• Acid pKa: 15.527029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8336468
• LogD (pH = 7.4): 3.8337111
• Log P: 3.8337119
• Molar Refractivity: 92.2867 cm^3
• Polarizability: 30.213892 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.72253

Product Information

• Purity: 95+%