A1AMQ
Summary
| Name: | 4-{[(S)-cyclopropyl(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)methyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
| Formula: | C22 H25 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 439.531 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(S)-cyclopropyl(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)methyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 4-[[(~{S})-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-cyclopropyl-methyl]amino]-~{N}-ethyl-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C1CC1 |
| InChI | InChI | 1.06 | InChI=1S/C22H25N5O3S/c1-2-23-22(28)17-11-16-20(26-17)24-12-25-21(16)27-19(14-6-7-14)15-8-5-13-4-3-9-31(29,30)18(13)10-15/h5,8,10-12,14,19H,2-4,6-7,9H2,1H3,(H,23,28)(H2,24,25,26,27)/t19-/m0/s1 |
| InChIKey | InChI | 1.06 | KIBMZTJZRSOFFA-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)c1[nH]c2ncnc(N[C@@H](C3CC3)c4ccc5CCC[S](=O)(=O)c5c4)c2c1 |
| SMILES | CACTVS | 3.385 | CCNC(=O)c1[nH]c2ncnc(N[CH](C3CC3)c4ccc5CCC[S](=O)(=O)c5c4)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)S(=O)(=O)CCC4)C5CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)S(=O)(=O)CCC4)C5CC5 |
