| CAS Number | 1621999-82-3 |
| Catalog Number | AG01EO7D(AGN-PC-3H4691) |
| Chemical Name | CC-90003 |
| IUPAC Name | N-[2-[[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide |
| InChI | InChI=1S/C22H21F3N6O2/c1-5-18(32)28-17-8-12(2)6-7-15(17)29-20-14(22(23,24)25)11-27-21(31-20)30-16-9-19(33-4)26-10-13(16)3/h5-11H,1H2,2-4H3,(H,28,32)(H2,26,27,29,30,31) |
| InChI Key | ILUKRINUNLAVMH-UHFFFAOYSA-N |
| MDL Number | MFCD31692404 |
| Molecular Formula | C22H21F3N6O2 |
| Molecular Weight | 458.4363 |
| SMILES | C=CC(=O)NC1C(NC2C(C(F)(F)F)=CN=C(NC3C(C)=CN=C(OC)C=3)N=2)=CC=C(C)C=1 |
| Synonyms | CC-90003,
1621999-82-3,
N-(2-((2-((2-Methoxy-5-methylpyridin-4-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)-5-methylphenyl)acrylamide,
SCHEMBL15938533,
HY-112570,
CS-0046792,
A16837,
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| Complexity | 667 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 458.168g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 458.445g/mol |
| Monoisotopic Mass | 458.168g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.6 |
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Certificate of Analysis
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