Structure details of probe MLi-2 and control MLi-2-NC
| MLi-2 | MLi-2-NC | |
|---|---|---|
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| IUPAC name | 9-(6-(2,6-dimethyl-morpholin-4-yl)-pyrimidin-4-yl)-3-(1-methyl-cyclopropoxy)-7,8-diaza-bicyclo[4.3.0]nona-1,3,5,8-tetraene | 9-(6-(2,6-dimethyl-morpholin-4-yl)-pyrimidin-4-yl)-7-methyl-3-(1-methyl-cyclopropoxy)-7,8-diaza-bicyclo[4.3.0]nona-1,3,5,8-tetraene |
| Molecular weight | 379.2 g/mol | 393.2 g/mol |
| SMILES | [H][C@]1(C)CN(C[C@@]([H])(C)O1)c1cc(c2c3cc(ccc3[nH]n2)OC2(C)CC2)ncn1 | [H][C@]1(C)CN(C[C@@]([H])(C)O1)c1cc(c2c3cc(ccc3n(C)n2)OC2(C)CC2)ncn1 |
| InChi | InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+ | InChI=1S/C22H27N5O2/c1-14-11-27(12-15(2)28-14)20-10-18(23-13-24-20)21-17-9-16(29-22(3)7-8-22)5-6-19(17)26(4)25-21/h5-6,9-10,13-15H,7-8,11-12H2,1-4H3/t14-,15+ |
| InChi key | ATUUNJCZCOMUKD-OKILXGFUSA-N | YGCZGTCXWBPTDC-GASCZTMLSA-N |
| Molecular formular | C21H25N5O2 | C22H27N5O2 |
| Number of chiral centres | 2 | 2 |
| Number of rotational bonds | 4 | 4 |
| Number of hydrogen bond acceptors | 5 | 5 |
| Number of hydrogen bond donors | 1 | 0 |