A1BIX
Summary
| Name: | (4S)-4-(3-ethoxyphenyl)-3-methyl-1-[(4R)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one |
| Formula: | C20 H19 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 389.411 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4S)-4-(3-ethoxyphenyl)-3-methyl-1-[(4R)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one |
| OpenEye OEToolkits | 3.1.0.0 | (4~{S})-4-(3-ethoxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4~{H}-pyrazolo[3,4-b]pyridin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCOc1cccc(c1)C1CC(=O)Nc2c1c(C)nn2c1ccc2nncn2n1 |
| InChI | InChI | 1.06 | InChI=1S/C20H19N7O2/c1-3-29-14-6-4-5-13(9-14)15-10-18(28)22-20-19(15)12(2)24-27(20)17-8-7-16-23-21-11-26(16)25-17/h4-9,11,15H,3,10H2,1-2H3,(H,22,28)/t15-/m0/s1 |
| InChIKey | InChI | 1.06 | CAXXQNPHWIAQRY-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1cccc(c1)[C@@H]2CC(=O)Nc3n(nc(C)c23)c4ccc5nncn5n4 |
| SMILES | CACTVS | 3.385 | CCOc1cccc(c1)[CH]2CC(=O)Nc3n(nc(C)c23)c4ccc5nncn5n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCOc1cccc(c1)[C@@H]2CC(=O)Nc3c2c(nn3c4ccc5nncn5n4)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCOc1cccc(c1)C2CC(=O)Nc3c2c(nn3c4ccc5nncn5n4)C |
