58H
Summary
| Name: | methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-{[4-(3-hydroxypenta-1,4-diyn-3-yl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)-1,4-dihydropyrimidine-5-carboxylate |
| Formula: | C28 H26 Cl F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 520.982 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-{[4-(3-hydroxypenta-1,4-diyn-3-yl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)-1,4-dihydropyrimidine-5-carboxylate |
| OpenEye OEToolkits | 1.9.2 | methyl 4-(2-chloranyl-4-fluoranyl-phenyl)-6-[[4-(3-oxidanylpenta-1,4-diyn-3-yl)piperidin-1-yl]methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(C4CCN(CC1=C(C(OC)=O)C(N=C(N1)c2ccccn2)c3c(Cl)cc(F)cc3)CC4)(O)C#C)#C |
| InChI | InChI | 1.03 | InChI=1S/C28H26ClFN4O3/c1-4-28(36,5-2)18-11-14-34(15-12-18)17-23-24(27(35)37-3)25(20-10-9-19(30)16-21(20)29)33-26(32-23)22-8-6-7-13-31-22/h1-2,6-10,13,16,18,25,36H,11-12,14-15,17H2,3H3,(H,32,33) |
| InChIKey | InChI | 1.03 | GKZRJYVILONFJM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)C1=C(CN2CC[C@@H](CC2)C(O)(C#C)C#C)NC(=N[C@H]1c3ccc(F)cc3Cl)c4ccccn4 |
| SMILES | CACTVS | 3.385 | COC(=O)C1=C(CN2CC[CH](CC2)C(O)(C#C)C#C)NC(=N[CH]1c3ccc(F)cc3Cl)c4ccccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COC(=O)C1=C(NC(=NC1c2ccc(cc2Cl)F)c3ccccn3)CN4CCC(CC4)C(C#C)(C#C)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | COC(=O)C1=C(NC(=NC1c2ccc(cc2Cl)F)c3ccccn3)CN4CCC(CC4)C(C#C)(C#C)O |
