A1A2T
Summary
| Name: | 3-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]azetidine-3-carboxamide |
| Formula: | C20 H22 N8 O S |
| Formal charge: | 0 |
| Formula weight: | 422.507 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]azetidine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 3-cyano-~{N}-[3-[[6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#CC1(CNC1)C(=O)NC12CC(C1)(C2)Nc1nc(Nc2ncc(s2)C2CC2)cnc1 |
| InChI | InChI | 1.06 | InChI=1S/C20H22N8OS/c21-9-18(10-23-11-18)16(29)28-20-6-19(7-20,8-20)27-15-5-22-4-14(25-15)26-17-24-3-13(30-17)12-1-2-12/h3-5,12,23H,1-2,6-8,10-11H2,(H,28,29)(H2,24,25,26,27)/t19-,20+ |
| InChIKey | InChI | 1.06 | KWBIMSBCEJVOFM-BGYRXZFFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(NC12CC(C1)(C2)Nc3cncc(Nc4sc(cn4)C5CC5)n3)C6(CNC6)C#N |
| SMILES | CACTVS | 3.385 | O=C(NC12CC(C1)(C2)Nc3cncc(Nc4sc(cn4)C5CC5)n3)C6(CNC6)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(sc(n1)Nc2cncc(n2)NC34CC(C3)(C4)NC(=O)C5(CNC5)C#N)C6CC6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(sc(n1)Nc2cncc(n2)NC34CC(C3)(C4)NC(=O)C5(CNC5)C#N)C6CC6 |
