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

• ChemBase ID: 222659
• Molecular Formular: C14H16N6O2
• Molecular Mass: 300.31584
• Monoisotopic Mass: 300.13347378
• SMILES: n1c(nc(c2c1[nH]cn2)NCCO)Nc1cc(OC)ccc1
• Canonical SMILES: OCCNc1nc(Nc2cccc(c2)OC)nc2c1nc[nH]2
• InChI: InChI=1S/C14H16N6O2/c1-22-10-4-2-3-9(7-10)18-14-19-12(15-5-6-21)11-13(20-14)17-8-16-11/h2-4,7-8,21H,5-6H2,1H3,(H3,15,16,17,18,19,20)
• InChIKey: KUBAVPMRUTXDMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278569
• PubChem CID: 39378356

CALCULATED PROPERTIES

• Acid pKa: 9.710853
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.0414423
• LogD (pH = 7.4): 1.0397228
• Log P: 1.0416299
• Molar Refractivity: 83.2804 cm^3
• Polarizability: 30.906725 Å^3
• Polar Surface Area: 107.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds