N-{3-[(2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl)amino]phenyl}prop-2-enamide

• ChemBase ID: 313076
• Molecular Formular: C27H28F3N7O3
• Molecular Mass: 555.5515296
• Monoisotopic Mass: 555.22057245
• SMILES: c1(cnc(nc1Nc1cccc(c1)NC(=O)C=C)Nc1c(cc(cc1)N1CCN(CC1)C(=O)C)OC)C(F)(F)F
• Canonical SMILES: C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
• InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl)amino]phenyl}prop-2-enamide
• IUPAC Traditional name: N-{3-[(2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl)amino]phenyl}prop-2-enamide
• Synonyms: CNX-419; AVL-301; CO-1686

Database IDs

• CAS Number: 1374640-70-6

CALCULATED PROPERTIES

• Acid pKa: 13.244964
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 4.083367
• LogD (pH = 7.4): 4.098868
• Log P: 4.099069
• Molar Refractivity: 146.6517 cm^3
• Polarizability: 52.774647 Å^3
• Polar Surface Area: 111.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: EGFR

Product Information

• Salt Data: Free Base