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

• ChemBase ID: 223076
• Molecular Formular: C14H16N6O2
• Molecular Mass: 300.31584
• Monoisotopic Mass: 300.13347378
• SMILES: c1(nc(nc2c1nc[nH]2)NCCO)Nc1ccc(cc1)OC
• Canonical SMILES: OCCNc1nc(Nc2ccc(cc2)OC)c2c(n1)[nH]cn2
• InChI: InChI=1S/C14H16N6O2/c1-22-10-4-2-9(3-5-10)18-13-11-12(17-8-16-11)19-14(20-13)15-6-7-21/h2-5,8,21H,6-7H2,1H3,(H3,15,16,17,18,19,20)
• InChIKey: JEBIUZWCBIYLBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278986
• PubChem CID: 45490676

CALCULATED PROPERTIES

• Acid pKa: 9.673107
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.038647
• LogD (pH = 7.4): 1.0394572
• Log P: 1.0416299
• Molar Refractivity: 83.2804 cm^3
• Polarizability: 30.906797 Å^3
• Polar Surface Area: 107.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds