BYU
Summary
| Name: | N-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide |
| Formula: | C27 H24 Cl2 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 551.424 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H24Cl2N6O3/c1-5-22(36)33-17-10-6-8-15(2)25(17)34-21-12-18(31-14-32-21)16-9-7-11-30-27(16)35-26-23(28)19(37-3)13-20(38-4)24(26)29/h5-14H,1H2,2-4H3,(H,30,35)(H,33,36)(H,31,32,34) |
| InChIKey | InChI | 1.03 | ZQYUWUUBHKOFPC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(OC)c(Cl)c(Nc2ncccc2c3cc(Nc4c(C)cccc4NC(=O)C=C)ncn3)c1Cl |
| SMILES | CACTVS | 3.385 | COc1cc(OC)c(Cl)c(Nc2ncccc2c3cc(Nc4c(C)cccc4NC(=O)C=C)ncn3)c1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1Nc2cc(ncn2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)NC(=O)C=C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1Nc2cc(ncn2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)NC(=O)C=C |
