EUQ
2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
| Created: | 2018-04-19 |
| Last modified: | 2019-05-01 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 71 |
| Chiral Atom Count | 0 |
| Bond Count | 74 |
| Aromatic Bond Count | 23 |
Chemical Component Summary | |
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| Name | 2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide |
| Systematic Name (OpenEye OEToolkits) | 2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide |
| Formula | C27 H31 Cl N10 O2 |
| Molecular Weight | 563.054 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CCC(=O)NCCn1cc(CNCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)nn1 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)NCCn1cc(nn1)CNCc2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4C(=O)NC)Cl |
| Canonical SMILES | CACTVS | 3.385 | CCC(=O)NCCn1cc(CNCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)nn1 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)NCCn1cc(nn1)CNCc2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4C(=O)NC)Cl |
| InChI | InChI | 1.03 | InChI=1S/C27H31ClN10O2/c1-3-24(39)31-12-13-38-17-20(36-37-38)15-30-14-18-8-10-19(11-9-18)33-27-32-16-22(28)25(35-27)34-23-7-5-4-6-21(23)26(40)29-2/h4-11,16-17,30H,3,12-15H2,1-2H3,(H,29,40)(H,31,39)(H2,32,33,34,35) |
| InChIKey | InChI | 1.03 | NQZYJQAUOJXIDJ-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
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| PubChem | 138105938 |
