A1J1T
Summary
| Name: | 4-[(2~{R})-1-(2-fluoranylethylamino)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-5-oxidanyl-1~{H}-pyrimidin-6-one |
| Formula: | C28 H31 F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 490.569 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 4-[(2~{R})-1-(2-fluoranylethylamino)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-5-oxidanyl-1~{H}-pyrimidin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H31FN4O3/c29-11-12-30-18-25(26-27(34)28(35)32-20-31-26)17-23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)19-33-13-15-36-16-14-33/h3-10,20,25,30,34H,11-19H2,(H,31,32,35)/t25-/m1/s1 |
| InChIKey | InChI | 1.06 | JQOVKVNMYGAMTI-RUZDIDTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC1=C(N=CNC1=O)[C@@H](CNCCF)Cc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3 |
| SMILES | CACTVS | 3.385 | OC1=C(N=CNC1=O)[CH](CNCCF)Cc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1C[C@H](CNCCF)C2=C(C(=O)NC=N2)O)C#Cc3ccc(cc3)CN4CCOCC4 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1CC(CNCCF)C2=C(C(=O)NC=N2)O)C#Cc3ccc(cc3)CN4CCOCC4 |
