3-({6-[(4-methoxyphenyl)amino]-9H-purin-2-yl}amino)propan-1-ol

• ChemBase ID: 223088
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: c1(nc(nc2c1nc[nH]2)NCCCO)Nc1ccc(cc1)OC
• Canonical SMILES: OCCCNc1nc(Nc2ccc(cc2)OC)c2c(n1)[nH]cn2
• InChI: InChI=1S/C15H18N6O2/c1-23-11-5-3-10(4-6-11)19-14-12-13(18-9-17-12)20-15(21-14)16-7-2-8-22/h3-6,9,22H,2,7-8H2,1H3,(H3,16,17,18,19,20,21)
• InChIKey: JXEDGMOPWWFEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({6-[(4-methoxyphenyl)amino]-9H-purin-2-yl}amino)propan-1-ol
• IUPAC Traditional name: 3-({6-[(4-methoxyphenyl)amino]-9H-purin-2-yl}amino)propan-1-ol

Database IDs

• PubChem SID: 164278998
• PubChem CID: 45490684

CALCULATED PROPERTIES

• Acid pKa: 9.673643
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.0984621
• LogD (pH = 7.4): 1.0994147
• Log P: 1.1015896
• Molar Refractivity: 88.1458 cm^3
• Polarizability: 32.742733 Å^3
• Polar Surface Area: 107.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds