6TS
Summary
| Name: | [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[5-chloranyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate |
| Formula: | C31 H34 Cl N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 588.1 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[5-chloranyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C31H34ClN7O3/c1-2-28(40)37-26-15-8-9-16-27(26)38-29-25(32)21-35-30(39-29)36-23-17-19-33-22(20-23)12-10-11-18-34-31(41)42-24-13-6-4-3-5-7-14-24/h3-4,8-9,15-17,19-21,24H,2,5-7,11,13-14,18H2,1H3,(H,34,41)(H,37,40)(H2,33,35,36,38,39)/b4-3-/t24-/m0/s1 |
| InChIKey | InChI | 1.03 | DLZIOTBNYZNPPK-YJMIJIGASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1ccccc1Nc2nc(Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC\C=C/CC4)ncc2Cl |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1ccccc1Nc2nc(Nc3ccnc(c3)C#CCCNC(=O)O[CH]4CCCC=CCC4)ncc2Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC/C=C\CC4)Cl |
| SMILES | OpenEye OEToolkits | 2.0.5 | CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccnc(c3)C#CCCNC(=O)OC4CCCC=CCC4)Cl |
