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

• ChemBase ID: 222436
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c12c(c(nc(n1)NCc1c(OC)cccc1)NCCCO)cnn2C
• Canonical SMILES: OCCCNc1nc(NCc2ccccc2OC)nc2c1cnn2C
• InChI: InChI=1S/C17H22N6O2/c1-23-16-13(11-20-23)15(18-8-5-9-24)21-17(22-16)19-10-12-6-3-4-7-14(12)25-2/h3-4,6-7,11,24H,5,8-10H2,1-2H3,(H2,18,19,21,22)
• InChIKey: RDCSLCCPKMLMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278346
• PubChem CID: 39378091

CALCULATED PROPERTIES

• Acid pKa: 14.388147
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.0177423
• LogD (pH = 7.4): 1.019374
• Log P: 1.0193949
• Molar Refractivity: 110.7866 cm^3
• Polarizability: 36.329323 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds