A1MAP
Summary
| Name: | TAS-121 |
| Synonyms: | ~{N}-[(8~{S})-4-azanyl-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide |
| Formula: | C22 H20 N6 O |
| Formal charge: | 0 |
| Formula weight: | 384.434 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(8~{S})-4-azanyl-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H20N6O/c1-2-18(29)27-15-7-8-17-19(14-9-13-5-3-4-6-16(13)24-10-14)20-21(23)25-12-26-22(20)28(17)11-15/h2-6,9-10,12,15H,1,7-8,11H2,(H,27,29)(H2,23,25,26)/t15-/m0/s1 |
| InChIKey | InChI | 1.06 | POOPTPRMXSYFRV-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n3C[C@H](CCc3c(c4cnc5ccccc5c4)c12)NC(=O)C=C |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n3C[CH](CCc3c(c4cnc5ccccc5c4)c12)NC(=O)C=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=CC(=O)N[C@H]1CCc2c(c3c(ncnc3n2C1)N)c4cc5ccccc5nc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=CC(=O)NC1CCc2c(c3c(ncnc3n2C1)N)c4cc5ccccc5nc4 |
