N-(2-hydroxyethyl)-3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide

• ChemBase ID: 313217
• Molecular Formular: C20H17F3N4O3
• Molecular Mass: 418.3691896
• Monoisotopic Mass: 418.12527508
• SMILES: C(=O)(c1cc(ccc1)c1ncnc(c1)Nc1ccc(cc1)OC(F)(F)F)NCCO
• Canonical SMILES: OCCNC(=O)c1cccc(c1)c1ncnc(c1)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-4-15(5-7-16)27-18-11-17(25-12-26-18)13-2-1-3-14(10-13)19(29)24-8-9-28/h1-7,10-12,28H,8-9H2,(H,24,29)(H,25,26,27)
• InChIKey: IIQUYGWWHIHOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide
• Synonyms: GNF-5

Database IDs

• CAS Number: 778277-15-9

CALCULATED PROPERTIES

• Acid pKa: 14.789452
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.9203901
• LogD (pH = 7.4): 3.9323654
• Log P: 3.9325204
• Molar Refractivity: 99.6239 cm^3
• Polarizability: 39.106842 Å^3
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Bcr-Abl

Product Information

• Salt Data: Free Base