N-{4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl}-4-[(quinolin-4-yl)amino]benzamide

• ChemBase ID: 313071
• Molecular Formular: C27H23N7O
• Molecular Mass: 461.51782
• Monoisotopic Mass: 461.19640839
• SMILES: n1ccc(c2c1cccc2)Nc1ccc(cc1)C(=O)Nc1ccc(cc1)Nc1nc(nc(c1)C)N
• Canonical SMILES: Cc1cc(Nc2ccc(cc2)NC(=O)c2ccc(cc2)Nc2ccnc3c2cccc3)nc(n1)N
• InChI: InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
• InChIKey: QSYLKMKIVWJAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl}-4-[(quinolin-4-yl)amino]benzamide
• IUPAC Traditional name: N-{4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl}-4-(quinolin-4-ylamino)benzamide
• Synonyms: DNA Methyltransferase Inhibitor II; SGI-1027

Database IDs

• CAS Number: 1020149-73-8

CALCULATED PROPERTIES

• Acid pKa: 14.859329
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.963198
• LogD (pH = 7.4): 4.2639246
• Log P: 4.754814
• Molar Refractivity: 138.7009 cm^3
• Polarizability: 52.134476 Å^3
• Polar Surface Area: 117.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: DNA Methyltransferase

Product Information

• Salt Data: Free Base