KG3
Summary
| Name: | 6-cyclopropyl-N-{2-[2-(methylamino)-2-oxoethyl]phenyl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| Formula: | C22 H22 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 402.449 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-cyclopropyl-N-{2-[2-(methylamino)-2-oxoethyl]phenyl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 6-cyclopropyl-~{N}-[2-[2-(methylamino)-2-oxidanylidene-ethyl]phenyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccccc1CC(=O)NC)c1nc(ccc1Nc1cncnc1)C1CC1 |
| InChI | InChI | 1.03 | InChI=1S/C22H22N6O2/c1-23-20(29)10-15-4-2-3-5-17(15)28-22(30)21-19(26-16-11-24-13-25-12-16)9-8-18(27-21)14-6-7-14/h2-5,8-9,11-14,26H,6-7,10H2,1H3,(H,23,29)(H,28,30) |
| InChIKey | InChI | 1.03 | XROCQBJCTPEKNL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)Cc1ccccc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4 |
| SMILES | CACTVS | 3.385 | CNC(=O)Cc1ccccc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)Cc1ccccc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)Cc1ccccc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4 |
