Structure details of probe RO-275 and control RO7239047
| RO-275 | RO7239047 | |
|---|---|---|
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| IUPAC name | 4-(2-(2-chloro-3-methyl-pyridin-4-yl)-ethynyl)-5-methyl-1-(pyridin-3-yl)-1H-imidazole-2-carboxamide | (4-(2-(2-chloro-pyridin-4-yl)-ethynyl)-5-methyl-1-(6-methyl-pyridin-3-yl)-1H-imidazol-2-yl)-dimethylamino-methanone |
| Molecular weight | 351.09 g/mol | 379.12 g/mol |
| SMILES | Cc1c(C#Cc2c(C)n(c3cccnc3)c(C(N)=O)n2)ccnc1[Cl] | Cc1ccc(cn1)n1c(C)c(C#Cc2ccnc(c2)[Cl])nc1C(N(C)C)=O |
| InChi | InChI=1S/C18H14ClN5O/c1-11-13(7-9-22-16(11)19)5-6-15-12(2)24(18(23-15)17(20)25)14-4-3-8-21-10-14/h3-4,7-10H,1-2H3,(H2,20,25) | InChI=1S/C20H18ClN5O/c1-13-5-7-16(12-23-13)26-14(2)17(24-19(26)20(27)25(3)4)8-6-15-9-10-22-18(21)11-15/h5,7,9-12H,1-4H3 |
| InChi key | STQKUEFQEVDNLU-UHFFFAOYSA-N | VRSBMKWZBZAWRO-UHFFFAOYSA-N |
| Molecular formular | C18H14ClN5O | C20H18ClN5O |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 4 | 5 |
| Number of hydrogen bond acceptors | 5 | 5 |
| Number of hydrogen bond donors | 2 | 0 |