HHL
Summary
Name: | N-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide |
Formula: | C23 H21 Cl2 F N4 O4 |
Formal charge: | 0 |
Formula weight: | 507.342 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | ~{N}-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C23H21Cl2FN4O4/c1-12-6-5-7-16(29-22(31)13(2)26)21(12)30-23-27-9-14(10-28-23)34-11-15-19(24)17(32-3)8-18(33-4)20(15)25/h5-10H,2,11H2,1,3-4H3,(H,29,31)(H,27,28,30) |
InChIKey | InChI | 1.03 | GRLPJXHTSUIFNY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NC(=O)C(F)=C)nc2)c1Cl |
SMILES | CACTVS | 3.385 | COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NC(=O)C(F)=C)nc2)c1Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)NC(=O)C(=C)F |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)NC(=O)C(=C)F |