XRB
5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile
| Created: | 2022-12-06 |
| Last modified: | 2023-10-18 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 65 |
| Chiral Atom Count | 0 |
| Bond Count | 68 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
|---|---|
| Name | 5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile |
| Systematic Name (OpenEye OEToolkits) | 5-[[4-[4-[(~{E})-2-cyanoethenyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzenecarbonitrile |
| Formula | C27 H27 N7 O3 S |
| Molecular Weight | 529.613 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(C)(=O)N1CCN(CC1)c1ccc(Nc2nc(Oc3c(C)cc(\C=C\C#N)cc3C)ccn2)cc1C#N |
| SMILES | CACTVS | 3.385 | Cc1cc(C=CC#N)cc(C)c1Oc2ccnc(Nc3ccc(N4CCN(CC4)[S](C)(=O)=O)c(c3)C#N)n2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1Oc2ccnc(n2)Nc3ccc(c(c3)C#N)N4CCN(CC4)S(=O)(=O)C)C)C=CC#N |
| Canonical SMILES | CACTVS | 3.385 | Cc1cc(\C=C\C#N)cc(C)c1Oc2ccnc(Nc3ccc(N4CCN(CC4)[S](C)(=O)=O)c(c3)C#N)n2 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1Oc2ccnc(n2)Nc3ccc(c(c3)C#N)N4CCN(CC4)S(=O)(=O)C)C)/C=C/C#N |
| InChI | InChI | 1.06 | InChI=1S/C27H27N7O3S/c1-19-15-21(5-4-9-28)16-20(2)26(19)37-25-8-10-30-27(32-25)31-23-6-7-24(22(17-23)18-29)33-11-13-34(14-12-33)38(3,35)36/h4-8,10,15-17H,11-14H2,1-3H3,(H,30,31,32)/b5-4+ |
| InChIKey | InChI | 1.06 | MMKBLGUSICHJOZ-SNAWJCMRSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 168665409 |
