2-chloro-6-(4-methylpiperazin-1-yl)-9H-purine

• ChemBase ID: 124959
• Molecular Formular: C10H13ClN6
• Molecular Mass: 252.70342
• Monoisotopic Mass: 252.08902213
• SMILES: c1(c2c(nc(n1)Cl)[nH]cn2)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(Cl)nc2c1nc[nH]2
• InChI: InChI=1S/C10H13ClN6/c1-16-2-4-17(5-3-16)9-7-8(13-6-12-7)14-10(11)15-9/h6H,2-5H2,1H3,(H,12,13,14,15)
• InChIKey: YJKOVSVBPZSSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(4-methylpiperazin-1-yl)-9H-purine
• IUPAC Traditional name: 2-chloro-6-(4-methylpiperazin-1-yl)-9H-purine
• Synonyms: 2-chloro-6-(4-methylpiperazin-1-yl)-9H-purine

Database IDs

• PubChem SID: 162219312
• PubChem CID: 15016758

CALCULATED PROPERTIES

• Acid pKa: 9.588137
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7636126
• LogD (pH = 7.4): 0.8419272
• Log P: 1.161627
• Molar Refractivity: 67.8762 cm^3
• Polarizability: 25.372734 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true