A1MA2
Summary
| Name: | 4-chloranyl-3-[6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4,5-tris(oxidanylidene)-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-7-yl]benzenecarbonitrile |
| Formula: | C26 H17 Cl F3 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 567.906 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-chloranyl-3-[6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4,5-tris(oxidanylidene)-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-7-yl]benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H17ClF3N7O3/c1-34-12-32-21(33-34)11-37-25(39)22-20(36(26(37)40)10-14-6-17(28)23(30)18(29)7-14)8-19(35(2)24(22)38)15-5-13(9-31)3-4-16(15)27/h3-8,12H,10-11H2,1-2H3 |
| InChIKey | InChI | 1.06 | UWQHWINGZYIYQY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cnc(CN2C(=O)N(Cc3cc(F)c(F)c(F)c3)C4=C(C(=O)N(C)C(=C4)c5cc(ccc5Cl)C#N)C2=O)n1 |
| SMILES | CACTVS | 3.385 | Cn1cnc(CN2C(=O)N(Cc3cc(F)c(F)c(F)c3)C4=C(C(=O)N(C)C(=C4)c5cc(ccc5Cl)C#N)C2=O)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cnc(n1)CN2C(=O)C3=C(C=C(N(C3=O)C)c4cc(ccc4Cl)C#N)N(C2=O)Cc5cc(c(c(c5)F)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cnc(n1)CN2C(=O)C3=C(C=C(N(C3=O)C)c4cc(ccc4Cl)C#N)N(C2=O)Cc5cc(c(c(c5)F)F)F |
