| CAS Number | 1246817-85-5 |
| Catalog Number | AG009ELL(AGN-PC-0WBMBU) |
| Chemical Name | Nilotinib N-Oxide |
| IUPAC Name | 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)pyrimidin-2-yl]amino]benzamide |
| InChI | InChI=1S/C28H22F3N7O2/c1-17-5-6-19(10-25(17)36-27-32-8-7-24(35-27)20-4-3-9-38(40)15-20)26(39)34-22-11-21(28(29,30)31)12-23(13-22)37-14-18(2)33-16-37/h3-16H,1-2H3,(H,34,39)(H,32,35,36) |
| InChI Key | OGMQYIIDZDUGEY-UHFFFAOYSA-N |
| MDL Number | MFCD15071310 |
| Molecular Formula | C28H22F3N7O2 |
| Molecular Weight | 545.5152 |
| SMILES | Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5ccc[n+]([O-])c5)c3)cc(c2)C(F)(F)F |
| UNII | 64944G3T8B |
| Synonyms | Nilotinib N-Oxide,
1246817-85-5,
UNII-64944G3T8B,
64944G3T8B,
BEJ-866,
4-Methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(3-pyridinyl-N-oxide)-2-pyrimidinyl)amino)benzamide,
4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl-N-oxide)-2-pyrimidinyl]amino]benzamide,
Nilotinib metabolite P36,
BEJ866,
DTXSID80858167,
ZINC72132310,
4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(1-oxo-1lambda~5~-pyridin-3-yl)pyrimidin-2-yl]amino}benzamide,
Benzamide, 4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(1-oxido-3-pyridinyl)-2-pyrimidinyl)amino)-,
|
| Complexity | 851 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 545.179g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 545.526g/mol |
| Monoisotopic Mass | 545.179g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 110A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number