35I
Summary
| Name: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,3,3-trifluoropropyl)phthalazin-2(1H)-yl ]prop-2-en-1-one |
| Synonyms: | (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-(3,3,3-trifluoropropyl)phthalazin-2(1H)-yl)pro p-2-en-1-one |
| Formula: | C27 H27 F3 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 540.537 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,3,3-trifluoropropyl)phthalazin-2(1H)-yl]prop-2-en-1-one |
| OpenEye OEToolkits | 1.7.6 | (E)-3-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-1-[(1S)-1-[3,3,3-tris(fluoranyl)propyl]-1H-phthalazin-2-yl]prop-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)CCC4c1c(cccc1)C=NN4C(=O)\C=C\c2cc(cc(OC)c2OC)Cc3cnc(nc3N)N |
| InChI | InChI | 1.03 | InChI=1S/C27H27F3N6O3/c1-38-22-13-16(12-19-14-33-26(32)35-25(19)31)11-17(24(22)39-2)7-8-23(37)36-21(9-10-27(28,29)30)20-6-4-3-5-18(20)15-34-36/h3-8,11,13-15,21H,9-10,12H2,1-2H3,(H4,31,32,33,35)/b8-7+/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | YOZBLXHLSFVRNH-CQQBXOTJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N3N=Cc4ccccc4[C@@H]3CCC(F)(F)F)c1OC |
| SMILES | CACTVS | 3.370 | COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4ccccc4[CH]3CCC(F)(F)F)c1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1cc(cc(c1OC)/C=C/C(=O)N2[C@H](c3ccccc3C=N2)CCC(F)(F)F)Cc4cnc(nc4N)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1cc(cc(c1OC)C=CC(=O)N2C(c3ccccc3C=N2)CCC(F)(F)F)Cc4cnc(nc4N)N |
