8LU
Summary
| Name: | (2R)-N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide |
| Formula: | C28 H31 Cl F2 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 589.033 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-~{N}-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H31ClF2N6O4/c29-20-13-18(4-5-21(20)31)34-27-19-14-23(35-28(39)24-3-1-7-37(24)26(38)16-30)25(15-22(19)32-17-33-27)41-10-2-6-36-8-11-40-12-9-36/h4-5,13-15,17,24H,1-3,6-12,16H2,(H,35,39)(H,32,33,34)/t24-/m1/s1 |
| InChIKey | InChI | 1.03 | NMRZVTKIRUUAHS-XMMPIXPASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FCC(=O)N1CCC[C@@H]1C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN5CCOCC5 |
| SMILES | CACTVS | 3.385 | FCC(=O)N1CCC[CH]1C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN5CCOCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OCCCN4CCOCC4)NC(=O)[C@H]5CCCN5C(=O)CF)Cl)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OCCCN4CCOCC4)NC(=O)C5CCCN5C(=O)CF)Cl)F |
