A1DAH
Summary
| Name: | (2S)-2-(4-chlorophenyl)-N-{2-[(Z)-iminomethyl]pyrimidin-5-yl}-2-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]acetamide |
| Synonyms: | (2S)-2-(4-chlorophenyl)-N-(2-cyanopyrimidin-5-yl)-2-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]acetamide bound form |
| Formula: | C23 H24 Cl N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 465.935 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-2-(4-chlorophenyl)-N-{2-[(Z)-iminomethyl]pyrimidin-5-yl}-2-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]acetamide |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-(4-chlorophenyl)-~{N}-[2-(iminomethyl)pyrimidin-5-yl]-2-[1-(1-methylpyrazol-4-yl)carbonylpiperidin-4-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(N1CCC(CC1)C(c1ccc(Cl)cc1)C(=O)Nc1cnc(C=N)nc1)c1cn(C)nc1 |
| InChI | InChI | 1.06 | InChI=1S/C23H24ClN7O2/c1-30-14-17(11-28-30)23(33)31-8-6-16(7-9-31)21(15-2-4-18(24)5-3-15)22(32)29-19-12-26-20(10-25)27-13-19/h2-5,10-14,16,21,25H,6-9H2,1H3,(H,29,32)/b25-10-/t21-/m1/s1 |
| InChIKey | InChI | 1.06 | NHXWRPAZLLXWIC-SMNLHKSPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)C(=O)N2CCC(CC2)[C@H](C(=O)Nc3cnc(C=N)nc3)c4ccc(Cl)cc4 |
| SMILES | CACTVS | 3.385 | Cn1cc(cn1)C(=O)N2CCC(CC2)[CH](C(=O)Nc3cnc(C=N)nc3)c4ccc(Cl)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | [H]/N=C\c1ncc(cn1)NC(=O)[C@H](c2ccc(cc2)Cl)C3CCN(CC3)C(=O)c4cnn(c4)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cn1cc(cn1)C(=O)N2CCC(CC2)C(c3ccc(cc3)Cl)C(=O)Nc4cnc(nc4)C=N |
