Structure details of probe BI-5121 and control BI-6199
| BI-5121 | BI-6199 | |
|---|---|---|
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| IUPAC name | (ethyl-(1-methyl-2-(5-(trifluoro-methyl)-pyrimidin-2-ylamino)-ethyl)-amino)-(3-fluoro-2-(pyrimidin-2-yl)-phenyl)-methanone | (3-fluoro-2-(2H-1,2,3-triazol-2-yl)-phenyl)-(methyl-(2-methyl-2-(5-(trifluoro-methyl)-pyrimidin-2-ylamino)-propyl)-amino)-methanone |
| Molecular weight | 448.16 g/mol | 437.16 g/mol |
| SMILES | CCN(C(c1cccc(c1c1ncccn1)F)=O)[C@@H](C)CNc1ncc(cn1)C(F)(F)F | CC(C)(CN(C)C(c1cccc(c1n1nccn1)F)=O)Nc1ncc(cn1)C(F)(F)F |
| InChi | InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 | InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) |
| InChi key | MMHYOHYLSFWJJB-ZDUSSCGKSA-N | ODQDVAHMMNFXKP-UHFFFAOYSA-N |
| Molecular formular | C21H20F4N6O | C19H19F4N7O |
| Number of chiral centres | 1 | 0 |
| Number of rotational bonds | 9 | 8 |
| Number of hydrogen bond acceptors | 6 | 6 |
| Number of hydrogen bond donors | 1 | 1 |