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

• ChemBase ID: 222509
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c12c(c(nc(n1)Nc1cc(OC)ccc1)NCCCO)cnn2C
• Canonical SMILES: OCCCNc1nc(Nc2cccc(c2)OC)nc2c1cnn2C
• InChI: InChI=1S/C16H20N6O2/c1-22-15-13(10-18-22)14(17-7-4-8-23)20-16(21-15)19-11-5-3-6-12(9-11)24-2/h3,5-6,9-10,23H,4,7-8H2,1-2H3,(H2,17,19,20,21)
• InChIKey: AOUUGWHIPCEWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278419
• PubChem CID: 39378173

CALCULATED PROPERTIES

• Acid pKa: 12.823379
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.2619478
• LogD (pH = 7.4): 1.2620678
• Log P: 1.2620693
• Molar Refractivity: 104.4664 cm^3
• Polarizability: 34.492672 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds