PK5
Summary
| Name: | 2-ethyl-~{N}-[[4-[4-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]phenyl]methyl]-1,2,3,5,6,7,8,8~{a}-octahydroimidazo[1,2-a]pyridine-3-carboxamide |
| Formula: | C27 H37 Cl N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 529.074 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 6-chloranyl-2-ethyl-~{N}-[[4-[4-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]phenyl]methyl]-1,2,3,5,6,7,8,8~{a}-octahydroimidazo[1,2-a]pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H37ClN6O3/c1-3-22-24(34-16-19(28)6-9-23(34)30-22)26(36)29-14-18-4-7-20(8-5-18)32-12-10-21(11-13-32)33-15-17(2)25(35)31-27(33)37/h4-5,7-8,15,19,21-24,30H,3,6,9-14,16H2,1-2H3,(H,29,36)(H,31,35,37) |
| InChIKey | InChI | 1.03 | ZMLCAZKJSUZKPA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC1NC2CCC(Cl)CN2C1C(=O)NCc3ccc(cc3)N4CCC(CC4)N5C=C(C)C(=O)NC5=O |
| SMILES | CACTVS | 3.385 | CCC1NC2CCC(Cl)CN2C1C(=O)NCc3ccc(cc3)N4CCC(CC4)N5C=C(C)C(=O)NC5=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC1C(N2CC(CCC2N1)Cl)C(=O)NCc3ccc(cc3)N4CCC(CC4)N5C=C(C(=O)NC5=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1C(N2CC(CCC2N1)Cl)C(=O)NCc3ccc(cc3)N4CCC(CC4)N5C=C(C(=O)NC5=O)C |
