3-({6-[(2,4-dimethoxyphenyl)amino]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-1-ol

• ChemBase ID: 221961
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: c12nc(nc(c1cnn2C)NCCCO)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: OCCCNc1nc(Nc2ccc(cc2OC)OC)nc2c1cnn2C
• InChI: InChI=1S/C17H22N6O3/c1-23-16-12(10-19-23)15(18-7-4-8-24)21-17(22-16)20-13-6-5-11(25-2)9-14(13)26-3/h5-6,9-10,24H,4,7-8H2,1-3H3,(H2,18,20,21,22)
• InChIKey: IUJFTOTZGRTUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({6-[(2,4-dimethoxyphenyl)amino]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-1-ol
• IUPAC Traditional name: 3-({6-[(2,4-dimethoxyphenyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-1-ol

Database IDs

• PubChem SID: 164277871
• PubChem CID: 39377477

CALCULATED PROPERTIES

• Acid pKa: 12.307444
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.1042906
• LogD (pH = 7.4): 1.1043915
• Log P: 1.1043981
• Molar Refractivity: 110.9296 cm^3
• Polarizability: 37.028076 Å^3
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds