N,4-dimethyl-3-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzamide

• ChemBase ID: 5867
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: c1(c(cc(C(=O)NC)cc1)Nc1c2c(ncn1)n(c1ccccc1)nc2)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)Nc1ncnc2c1cnn2c1ccccc1)C
• InChI: InChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25)
• InChIKey: OYTBZXSFNNAVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-3-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzamide
• IUPAC Traditional name: N,4-dimethyl-3-({1-phenylpyrazolo[3,4-d]pyrimidin-4-yl}amino)benzamide
• Synonyms: N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

Database IDs

• PubChem SID: 160969294; 99444713
• PubChem CID: 23400214

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.735503
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8518472
• LogD (pH = 7.4): 3.1387477
• Log P: 3.1440148
• Molar Refractivity: 105.1803 cm^3
• Polarizability: 39.630352 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.26
• LOG S: -4.08
• Solubility (Water): 2.95e-02 g/l

DETAILS

DrugBank - DB08242

Drug information: experimental