KJC
Summary
| Name: | 6-cyclopropyl-N-{3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| Formula: | C22 H26 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 450.494 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-cyclopropyl-N-{3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 6-cyclopropyl-~{N}-[1-methyl-3-[(2-methyl-2-oxidanyl-propyl)carbamoyl]pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCC(C)(C)O)c1nn(C)cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1 |
| InChI | InChI | 1.03 | InChI=1S/C22H26N8O3/c1-22(2,33)11-25-20(31)19-17(10-30(3)29-19)28-21(32)18-16(26-14-8-23-12-24-9-14)7-6-15(27-18)13-4-5-13/h6-10,12-13,26,33H,4-5,11H2,1-3H3,(H,25,31)(H,28,32) |
| InChIKey | InChI | 1.03 | KQDRIBLXDBIQSF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c(n1)C(=O)NCC(C)(C)O |
| SMILES | CACTVS | 3.385 | Cn1cc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c(n1)C(=O)NCC(C)(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(CNC(=O)c1c(cn(n1)C)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(CNC(=O)c1c(cn(n1)C)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4)O |
