| CAS Number | 1620820-12-3 |
| Catalog Number | AG01ENHU(AGN-PC-3H45M1) |
| Chemical Name | 4-Methyl-3-[[6-(methylamino)-4-pyrimidinyl]oxy]-N-[3-(4-methyl-1-piperazinyl)-5-(trifluoromethyl)phenyl]benzamide |
| IUPAC Name | 4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxy-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide |
| InChI | InChI=1S/C25H27F3N6O2/c1-16-4-5-17(10-21(16)36-23-14-22(29-2)30-15-31-23)24(35)32-19-11-18(25(26,27)28)12-20(13-19)34-8-6-33(3)7-9-34/h4-5,10-15H,6-9H2,1-3H3,(H,32,35)(H,29,30,31) |
| InChI Key | HXKJJIMUMNPQQY-UHFFFAOYSA-N |
| MDL Number | MFCD31689241 |
| Molecular Formula | C25H27F3N6O2 |
| Molecular Weight | 500.5161 |
| SMILES | O=C(C1C=C(OC2C=C(NC)N=CN=2)C(C)=CC=1)NC1C=C(N2CCN(C)CC2)C=C(C(F)(F)F)C=1 |
| Synonyms | 1620820-12-3,
4-Methyl-3-[[6-(methylamino)-4-pyrimidinyl]oxy]-N-[3-(4-methyl-1-piperazinyl)-5-(trifluoromethyl)phenyl]benzamide,
TL4-12,
|
| Complexity | 720 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 500.215g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 500.526g/mol |
| Monoisotopic Mass | 500.215g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 82.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
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Certificate of Analysis
Lot Number