Structure details of probe BAY-439 and control BAY-163
| BAY-439 | BAY-163 | |
|---|---|---|
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| IUPAC name | 4-(4-(2-(2-ethylamino-pyridin-4-yl)-ethynyl)-phenoxy)-piperidine-1-carboxamide | dimethylamino-(4-(4-(2-(2-ethylamino-pyridin-4-yl)-ethynyl)-phenoxy)-piperidin-1-yl)-methanone |
| Molecular weight | 364.19 g/mol | 392.22 g/mol |
| SMILES | CCNc1cc(C#Cc2ccc(cc2)OC2CCN(CC2)C(N)=O)ccn1 | CCNc1cc(C#Cc2ccc(cc2)OC2CCN(CC2)C(N(C)C)=O)ccn1 |
| InChi | InChI=1S/C21H24N4O2/c1-2-23-20-15-17(9-12-24-20)4-3-16-5-7-18(8-6-16)27-19-10-13-25(14-11-19)21(22)26/h5-9,12,15,19H,2,10-11,13-14H2,1H3,(H2,22,26)(H,23,24) | InChI=1S/C23H28N4O2/c1-4-24-22-17-19(11-14-25-22)6-5-18-7-9-20(10-8-18)29-21-12-15-27(16-13-21)23(28)26(2)3/h7-11,14,17,21H,4,12-13,15-16H2,1-3H3,(H,24,25) |
| InChi key | HRGRJDHSOFOGNO-UHFFFAOYSA-N | WURMOCOMRIDARO-UHFFFAOYSA-N |
| Molecular formular | C21H24N4O2 | C23H28N4O2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 7 | 8 |
| Number of hydrogen bond acceptors | 4 | 4 |
| Number of hydrogen bond donors | 3 | 1 |