A1J1S
Summary
| Name: | 5-oxidanyl-4-[2-[4-[2-[4-[[(3-oxidanylcyclobutyl)amino]methyl]phenyl]ethynyl]phenyl]ethyl]-1~{H}-pyrimidin-6-one |
| Formula: | C25 H25 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 415.484 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-oxidanyl-4-[2-[4-[2-[4-[[(3-oxidanylcyclobutyl)amino]methyl]phenyl]ethynyl]phenyl]ethyl]-1~{H}-pyrimidin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H25N3O3/c29-22-13-21(14-22)26-15-20-9-7-18(8-10-20)2-1-17-3-5-19(6-4-17)11-12-23-24(30)25(31)28-16-27-23/h3-10,16,21-22,26,29-30H,11-15H2,(H,27,28,31)/t21-,22- |
| InChIKey | InChI | 1.06 | IEURYCLSYWGDNB-HZCBDIJESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1C[C@H](C1)NCc2ccc(cc2)C#Cc3ccc(CCC4=C(O)C(=O)NC=N4)cc3 |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](C1)NCc2ccc(cc2)C#Cc3ccc(CCC4=C(O)C(=O)NC=N4)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCC2=C(C(=O)NC=N2)O)C#Cc3ccc(cc3)CNC4CC(C4)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCC2=C(C(=O)NC=N2)O)C#Cc3ccc(cc3)CNC4CC(C4)O |
