Structure details of probe BI 665915 and control BI-0153
| BI 665915 | BI-0153 | |
|---|---|---|
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| IUPAC name | 2-[4-[3-[(1S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropyl-ethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethyl-acetamide | 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethyl-acetamide |
| Molecular weight | 458.2 g/mol | 430.2 g/mol |
| SMILES | C[C@@](C1CC1)(c1ccc(cc1)c1cnc(N)nc1)c1nc(c2cnn(CC(N(C)C)=O)c2)on1 | CN(C)C(Cn1cc(cn1)c1nc(C2(CC2)c2ccc(cc2)c2cnc(N)nc2)no1)=O |
| InChi | InChI=1S/C24H26N8O2/c1-24(19-8-9-19,18-6-4-15(5-7-18)16-10-26-23(25)27-11-16)22-29-21(34-30-22)17-12-28-32(13-17)14-20(33)31(2)3/h4-7,10-13,19H,8-9,14H2,1-3H3,(H2,25,26,27)/t24-/m0/s1 | InChI=1S/C22H22N8O2/c1-29(2)18(31)13-30-12-16(11-26-30)19-27-20(28-32-19)22(7-8-22)17-5-3-14(4-6-17)15-9-24-21(23)25-10-15/h3-6,9-12H,7-8,13H2,1-2H3,(H2,23,24,25) |
| InChi key | QGPXEIMWTKWHMH-DEOSSOPVSA-N | VAAPYECJHQQRAS-UHFFFAOYSA-N |
| Molecular formular | C24H26N8O2 | C22H22N8O2 |
| Number of chiral centres | 1 | 0 |
| Number of rotational bonds | 7 | 6 |
| Number of hydrogen bond acceptors | 7 | 7 |
| Number of hydrogen bond donors | 1 | 1 |