A1AB7
Summary
| Name: | N-[1,5-dimethyl-4-(2-{[(2M)-2'-(piperazin-1-yl)[2,4'-bipyridin]-3-yl]oxy}ethyl)-1H-pyrazole-3-carbonyl]glycine |
| Formula: | C24 H29 N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 479.532 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[1,5-dimethyl-4-(2-{[(2M)-2'-(piperazin-1-yl)[2,4'-bipyridin]-3-yl]oxy}ethyl)-1H-pyrazole-3-carbonyl]glycine |
| OpenEye OEToolkits | 2.0.7 | 2-[[1,5-dimethyl-4-[2-[2-(2-piperazin-1-ylpyridin-4-yl)pyridin-3-yl]oxyethyl]pyrazol-3-yl]carbonylamino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCC(=O)O)c1nn(C)c(C)c1CCOc1cccnc1c1ccnc(c1)N1CCNCC1 |
| InChI | InChI | 1.06 | InChI=1S/C24H29N7O4/c1-16-18(23(29-30(16)2)24(34)28-15-21(32)33)6-13-35-19-4-3-7-27-22(19)17-5-8-26-20(14-17)31-11-9-25-10-12-31/h3-5,7-8,14,25H,6,9-13,15H2,1-2H3,(H,28,34)(H,32,33) |
| InChIKey | InChI | 1.06 | DIEPVGQTGONRKV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(C(=O)NCC(O)=O)c(CCOc2cccnc2c3ccnc(c3)N4CCNCC4)c1C |
| SMILES | CACTVS | 3.385 | Cn1nc(C(=O)NCC(O)=O)c(CCOc2cccnc2c3ccnc(c3)N4CCNCC4)c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(nn1C)C(=O)NCC(=O)O)CCOc2cccnc2c3ccnc(c3)N4CCNCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(nn1C)C(=O)NCC(=O)O)CCOc2cccnc2c3ccnc(c3)N4CCNCC4 |
