O1Y
Summary
| Name: | N-{3-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-1-(2-hydroxyethyl)-1H-pyrazol-4-yl}prop-2-enamide |
| Formula: | C22 H24 Cl2 N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 551.383 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{3-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-1-(2-hydroxyethyl)-1H-pyrazol-4-yl}prop-2-enamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[[6-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]carbamoyl-methyl-amino]pyrimidin-4-yl]amino]-1-(2-hydroxyethyl)pyrazol-4-yl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3(c(c(NC(N(c2cc(Nc1c(NC(/C=C)=O)cn(CCO)n1)ncn2)C)=O)c(Cl)c(c3)OC)Cl)OC |
| InChI | InChI | 1.03 | InChI=1S/C22H24Cl2N8O5/c1-5-17(34)27-12-10-32(6-7-33)30-21(12)28-15-9-16(26-11-25-15)31(2)22(35)29-20-18(23)13(36-3)8-14(37-4)19(20)24/h5,8-11,33H,1,6-7H2,2-4H3,(H,27,34)(H,29,35)(H,25,26,28,30) |
| InChIKey | InChI | 1.03 | HSSHOHYWEFZQKI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3nn(CCO)cc3NC(=O)C=C)ncn2)c1Cl |
| SMILES | CACTVS | 3.385 | COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3nn(CCO)cc3NC(=O)C=C)ncn2)c1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(c1cc(ncn1)Nc2c(cn(n2)CCO)NC(=O)C=C)C(=O)Nc3c(c(cc(c3Cl)OC)OC)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(c1cc(ncn1)Nc2c(cn(n2)CCO)NC(=O)C=C)C(=O)Nc3c(c(cc(c3Cl)OC)OC)Cl |
