A1A2R
Summary
| Name: | 2-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]acetamide |
| Formula: | C18 H19 N7 O S |
| Formal charge: | 0 |
| Formula weight: | 381.455 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]acetamide |
| OpenEye OEToolkits | 2.0.7 | 2-cyano-~{N}-[3-[[6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#CCC(=O)NC12CC(C1)(C2)Nc1nc(Nc2ncc(s2)C2CC2)cnc1 |
| InChI | InChI | 1.06 | InChI=1S/C18H19N7OS/c19-4-3-15(26)25-18-8-17(9-18,10-18)24-14-7-20-6-13(22-14)23-16-21-5-12(27-16)11-1-2-11/h5-7,11H,1-3,8-10H2,(H,25,26)(H2,21,22,23,24)/t17-,18+ |
| InChIKey | InChI | 1.06 | DYAMAWMMRNCOSW-HDICACEKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(CC#N)NC12CC(C1)(C2)Nc3cncc(Nc4sc(cn4)C5CC5)n3 |
| SMILES | CACTVS | 3.385 | O=C(CC#N)NC12CC(C1)(C2)Nc3cncc(Nc4sc(cn4)C5CC5)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(sc(n1)Nc2cncc(n2)NC34CC(C3)(C4)NC(=O)CC#N)C5CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(sc(n1)Nc2cncc(n2)NC34CC(C3)(C4)NC(=O)CC#N)C5CC5 |
