N-[2,2,2-trichloro-1-(6-chloro-9H-purin-9-yl)ethyl]benzamide

• ChemBase ID: 82153
• Molecular Formular: C14H9Cl4N5O
• Molecular Mass: 405.06616
• Monoisotopic Mass: 402.95612065
• SMILES: n1(c2c(c(ncn2)Cl)nc1)C(NC(=O)c1ccccc1)C(Cl)(Cl)Cl
• Canonical SMILES: O=C(c1ccccc1)NC(C(Cl)(Cl)Cl)n1cnc2c1ncnc2Cl
• InChI: InChI=1S/C14H9Cl4N5O/c15-10-9-11(20-6-19-10)23(7-21-9)13(14(16,17)18)22-12(24)8-4-2-1-3-5-8/h1-7,13H,(H,22,24)
• InChIKey: CKEIVLMPZVAONZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,2,2-trichloro-1-(6-chloro-9H-purin-9-yl)ethyl]benzamide
• IUPAC Traditional name: N-[2,2,2-trichloro-1-(6-chloropurin-9-yl)ethyl]benzamide
• Synonyms: N-[2,2,2-trichloro-1-(6-chloro-9H-purin-9-yl)ethyl]benzamide

Database IDs

• MDL Number: MFCD00496822
• PubChem SID: 162069272
• PubChem CID: 2778167

CALCULATED PROPERTIES

• Acid pKa: 8.445729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5245798
• LogD (pH = 7.4): 3.495385
• Log P: 3.528425
• Molar Refractivity: 95.1044 cm^3
• Polarizability: 35.998363 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true