6-N-[2-(3-methoxyphenyl)ethyl]-9H-purine-2,6-diamine

• ChemBase ID: 222421
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: n1c2c(c(nc1N)NCCc1cc(OC)ccc1)nc[nH]2
• Canonical SMILES: COc1cccc(c1)CCNc1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C14H16N6O/c1-21-10-4-2-3-9(7-10)5-6-16-12-11-13(18-8-17-11)20-14(15)19-12/h2-4,7-8H,5-6H2,1H3,(H4,15,16,17,18,19,20)
• InChIKey: CXVFJSZTAJJHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-N-[2-(3-methoxyphenyl)ethyl]-9H-purine-2,6-diamine
• IUPAC Traditional name: 6-N-[2-(3-methoxyphenyl)ethyl]-9H-purine-2,6-diamine

Database IDs

• PubChem SID: 164278331
• PubChem CID: 39378075

CALCULATED PROPERTIES

• Acid pKa: 9.736677
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4756399
• LogD (pH = 7.4): 1.4742097
• Log P: 1.4760145
• Molar Refractivity: 82.5699 cm^3
• Polarizability: 30.193336 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds