IB7
Summary
| Name: | 6-cyclopropyl-N-(3-{[(2S)-2,3-dihydroxypropyl](methyl)carbamoyl}-1-methyl-1H-pyrazol-4-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| Formula: | C22 H26 N8 O4 |
| Formal charge: | 0 |
| Formula weight: | 466.493 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-cyclopropyl-N-(3-{[(2S)-2,3-dihydroxypropyl](methyl)carbamoyl}-1-methyl-1H-pyrazol-4-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[[(2~{S})-2,3-bis(oxidanyl)propyl]-methyl-carbamoyl]-1-methyl-pyrazol-4-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1nn(C)cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)N(C)CC(O)CO |
| InChI | InChI | 1.03 | InChI=1S/C22H26N8O4/c1-29(9-15(32)11-31)22(34)20-18(10-30(2)28-20)27-21(33)19-17(25-14-7-23-12-24-8-14)6-5-16(26-19)13-3-4-13/h5-8,10,12-13,15,25,31-32H,3-4,9,11H2,1-2H3,(H,27,33)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | UNXFFYRNYTZJIL-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C[C@H](O)CO)C(=O)c1nn(C)cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4 |
| SMILES | CACTVS | 3.385 | CN(C[CH](O)CO)C(=O)c1nn(C)cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(c(n1)C(=O)N(C)C[C@@H](CO)O)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(c(n1)C(=O)N(C)CC(CO)O)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4 |
