Structure details of probe TP-040 and control TP-040n
| TP-040 | TP-040n | |
|---|---|---|
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| IUPAC name | 1-methyl-4-((4-(4-methyl-piperidin-1-yl)-pyrimidin-2-ylamino)-methyl)-1H-imidazole | 4-methyl-1-(2-(2-phenyl-ethylamino)-pyrimidin-4-yl)-piperazine |
| Molecular weight | 286.19 g/mol | 297.2 g/mol |
| SMILES | CC1CCN(CC1)c1ccnc(NCc2cn(C)cn2)n1 | CN1CCN(CC1)c1ccnc(NCCc2ccccc2)n1 |
| InChi | InChI=1S/C15H22N6/c1-12-4-7-21(8-5-12)14-3-6-16-15(19-14)17-9-13-10-20(2)11-18-13/h3,6,10-12H,4-5,7-9H2,1-2H3,(H,16,17,19) | InChI=1S/C17H23N5/c1-21-11-13-22(14-12-21)16-8-10-19-17(20-16)18-9-7-15-5-3-2-4-6-15/h2-6,8,10H,7,9,11-14H2,1H3,(H,18,19,20) |
| InChi key | PWKAYICUBVNJAZ-UHFFFAOYSA-N | BNXNWRSVYQHTOH-UHFFFAOYSA-N |
| Molecular formular | C15H22N6 | C17H23N5 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 4 | 5 |
| Number of hydrogen bond acceptors | 3 | 3 |
| Number of hydrogen bond donors | 1 | 1 |