W32
Summary
| Name: | 4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide |
| Formula: | C25 H23 Cl F3 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 581.994 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 4-[[3-chloranyl-4-[3-(trifluoromethyl)phenoxy]phenyl]amino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc3ncnc2c3C=C(C(=O)NCCS(=O)(=O)C)CCN2)ccc4 |
| InChI | InChI | 1.03 | InChI=1S/C25H23ClF3N5O4S/c1-39(36,37)10-9-31-24(35)15-7-8-30-22-19(11-15)23(33-14-32-22)34-17-5-6-21(20(26)13-17)38-18-4-2-3-16(12-18)25(27,28)29/h2-6,11-14H,7-10H2,1H3,(H,31,35)(H2,30,32,33,34) |
| InChIKey | InChI | 1.03 | QRXMEGUJRZKMEO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[S](=O)(=O)CCNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3 |
| SMILES | CACTVS | 3.370 | C[S](=O)(=O)CCNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)CCNC(=O)C1=Cc2c(ncnc2Nc3ccc(c(c3)Cl)Oc4cccc(c4)C(F)(F)F)NCC1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)CCNC(=O)C1=Cc2c(ncnc2Nc3ccc(c(c3)Cl)Oc4cccc(c4)C(F)(F)F)NCC1 |
