6XK
Summary
| Name: | ~{N}-[2-[(1~{S},2~{S})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide |
| Formula: | C22 H24 N8 O |
| Formal charge: | 0 |
| Formula weight: | 416.479 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | ~{N}-[2-[(1~{S},2~{S})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H24N8O/c1-12(31)26-19-7-16(4-5-17(19)18-6-13(18)9-23)27-20-8-21(28-15-2-3-15)30-22(29-20)14(10-24)11-25-30/h4-5,7-8,11,13,15,18,28H,2-3,6,9,23H2,1H3,(H,26,31)(H,27,29)/t13-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | CAQMRKQVHMXQJL-ACJLOTCBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[C@H]5C[C@@H]5CN |
| SMILES | CACTVS | 3.385 | CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[CH]5C[CH]5CN |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CC(=O)Nc1cc(ccc1[C@H]2C[C@@H]2CN)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5 |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC(=O)Nc1cc(ccc1C2CC2CN)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5 |
