Structure details of probe BAY-899 and control BAY-897
| BAY-899 | BAY-897 | |
|---|---|---|
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| IUPAC name | (2-(4-fluoro-phenoxy)-pyrimidin-5-ylamino)-(7-(4-fluoro-phenyl)-2,8-diaza-bicyclo[4.4.0]deca-1(6),2,4-trien-8-yl)-methanone | (4-(4-fluoro-phenoxy)-phenylamino)-(7-(4-fluoro-phenyl)-2,8-diaza-bicyclo[4.4.0]deca-1(6),2,4-trien-8-yl)-methanone |
| Molecular weight | 459.2 g/mol | 457.2 g/mol |
| SMILES | C1CN(C(Nc2cnc(nc2)Oc2ccc(cc2)F)=O)[C@@H](c2ccc(cc2)F)c2cccnc12 | C1CN(C(Nc2ccc(cc2)Oc2ccc(cc2)F)=O)[C@H](c2ccc(cc2)F)c2cccnc12 |
| InChi | InChI=1S/C25H19F2N5O2/c26-17-5-3-16(4-6-17)23-21-2-1-12-28-22(21)11-13-32(23)25(33)31-19-14-29-24(30-15-19)34-20-9-7-18(27)8-10-20/h1-10,12,14-15,23H,11,13H2,(H,31,33)/t23-/m0/s1 | InChI=1S/C27H21F2N3O2/c28-19-5-3-18(4-6-19)26-24-2-1-16-30-25(24)15-17-32(26)27(33)31-21-9-13-23(14-10-21)34-22-11-7-20(29)8-12-22/h1-14,16,26H,15,17H2,(H,31,33)/t26-/m1/s1 |
| InChi key | VKQBTIMLSDGNLG-QHCPKHFHSA-N | AEOSDPHCSPJLGL-AREMUKBSSA-N |
| Molecular formular | C25H19F2N5O2 | C27H21F2N3O2 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 6 | 6 |
| Number of hydrogen bond acceptors | 6 | 4 |
| Number of hydrogen bond donors | 1 | 1 |