UUB
Summary
| Name: | (E)-N-[4-[(1R,3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide |
| Synonyms: | (~{E})-~{N}-[4-[(1~{R},3~{R})-3-[[5-chloranyl-4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide |
| Formula: | C30 H33 Cl N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 545.075 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{E})-~{N}-[4-[(1~{R},3~{R})-3-[[5-chloranyl-4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H33ClN6O2/c1-37(2)16-6-11-28(38)34-20-12-14-22(15-13-20)39-23-8-5-7-21(17-23)35-30-33-19-26(31)29(36-30)25-18-32-27-10-4-3-9-24(25)27/h3-4,6,9-15,18-19,21,23,32H,5,7-8,16-17H2,1-2H3,(H,34,38)(H,33,35,36)/t21-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | DMUSMYYDKCXFKR-FYYLOGMGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@H](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45)cc1 |
| SMILES | CACTVS | 3.385 | CN(C)CC=CC(=O)Nc1ccc(O[CH]2CCC[CH](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)C/C=C/C(=O)Nc1ccc(cc1)O[C@@H]2CCC[C@H](C2)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)CC=CC(=O)Nc1ccc(cc1)OC2CCCC(C2)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)Cl |
