YK1
Summary
| Name: | 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide |
| Formula: | C23 H22 F4 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 490.453 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 4-[[2-fluoranyl-6-(trifluoromethyl)phenyl]amino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cccc(F)c1Nc1nc(ncc1C(N)=O)Nc1cc2CN(C)CCc2cc1OC |
| InChI | InChI | 1.03 | InChI=1S/C23H22F4N6O2/c1-33-7-6-12-9-18(35-2)17(8-13(12)11-33)30-22-29-10-14(20(28)34)21(32-22)31-19-15(23(25,26)27)4-3-5-16(19)24/h3-5,8-10H,6-7,11H2,1-2H3,(H2,28,34)(H2,29,30,31,32) |
| InChIKey | InChI | 1.03 | RZLXOEIALAVGKH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4c(F)cccc4C(F)(F)F)n3 |
| SMILES | CACTVS | 3.385 | COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4c(F)cccc4C(F)(F)F)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4c(cccc4F)C(F)(F)F)C(=O)N)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4c(cccc4F)C(F)(F)F)C(=O)N)OC |
