Structure details of probe BAY-885 and control BAY-693
| BAY-885 | BAY-693 | |
|---|---|---|
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| IUPAC name | [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-1-piperidyl]methanone | [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-1-piperidyl]methanone |
| Molecular weight | 515.2 g/mol | 529.5 g/mol |
| SMILES | CN1CCN(CC1)c1cc2c(c(C3CCN(CC3)C(c3ccc(cc3N)OC(F)(F)F)=O)ncn2)nc1 | Cc1nc(C2CCN(CC2)C(c2ccc(cc2N)OC(F)(F)F)=O)c2c(cc(cn2)N2CCN(C)CC2)n1 |
| InChi | InChI=1S/C25H28F3N7O2/c1-33-8-10-34(11-9-33)17-12-21-23(30-14-17)22(32-15-31-21)16-4-6-35(7-5-16)24(36)19-3-2-18(13-20(19)29)37-25(26,27)28/h2-3,12-16H,4-11,29H2,1H3 | InChI=1S/C26H30F3N7O2/c1-16-32-22-13-18(35-11-9-34(2)10-12-35)15-31-24(22)23(33-16)17-5-7-36(8-6-17)25(37)20-4-3-19(14-21(20)30)38-26(27,28)29/h3-4,13-15,17H,5-12,30H2,1-2H3 |
| InChi key | QXURFIGBRGWPQD-UHFFFAOYSA-N | AROOGPVJRFLMEV-UHFFFAOYSA-N |
| Molecular formular | C25H28F3N7O2 | C26H30F3N7O2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 5 | 5 |
| Number of hydrogen bond acceptors | 11 | 11 |
| Number of hydrogen bond donors | 1 | 1 |