A1ENT
Summary
| Name: | ~{N}-[4-[4-azanyl-7-methyl-5-[2-(3-methylimidazo[4,5-b]pyridin-6-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide |
| Formula: | C25 H20 N8 O |
| Formal charge: | 0 |
| Formula weight: | 448.479 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[4-azanyl-7-methyl-5-[2-(3-methylimidazo[4,5-b]pyridin-6-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H20N8O/c1-4-20(34)31-17-8-6-16(7-9-17)22-18(21-23(26)28-13-29-25(21)33(22)3)10-5-15-11-19-24(27-12-15)32(2)14-30-19/h4,6-9,11-14H,1H2,2-3H3,(H,31,34)(H2,26,28,29) |
| InChIKey | InChI | 1.06 | DICKGCNITDYTHW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cnc2cc(cnc12)C#Cc3c(n(C)c4ncnc(N)c34)c5ccc(NC(=O)C=C)cc5 |
| SMILES | CACTVS | 3.385 | Cn1cnc2cc(cnc12)C#Cc3c(n(C)c4ncnc(N)c34)c5ccc(NC(=O)C=C)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cnc2c1ncc(c2)C#Cc3c4c(ncnc4n(c3c5ccc(cc5)NC(=O)C=C)C)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cnc2c1ncc(c2)C#Cc3c4c(ncnc4n(c3c5ccc(cc5)NC(=O)C=C)C)N |
