Structure details of probe BAY 1816032 and control BAY-283
| BAY 1816032 | BAY-283 | |
|---|---|---|
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| IUPAC name | 2-(3,5-difluoro-4-((9-(5-methoxy-4-(3-methoxy-pyridin-4-ylamino)-pyrimidin-2-yl)-7,8-diaza-bicyclo[4.3.0]nona-1,3,5,8-tetraen-7-yl)-methyl)-phenoxy)-ethanol | 3-(3,5-difluoro-4-((9-(5-methoxy-4-(2-methoxy-phenylamino)-pyrimidin-2-yl)-7,8-diaza-bicyclo[4.3.0]nona-1,3,5,8-tetraen-7-yl)-methyl)-phenoxy)-propan-1-ol |
| Molecular weight | 534.18 g/mol | 547.2 g/mol |
| SMILES | COc1cnccc1Nc1c(cnc(c2c3ccccc3n(Cc3c(cc(cc3F)OCCO)F)n2)n1)OC | COc1ccccc1Nc1c(cnc(c2c3ccccc3n(Cc3c(cc(cc3F)OCCCO)F)n2)n1)OC |
| InChi | InChI=1S/C27H24F2N6O4/c1-37-23-13-30-8-7-21(23)32-26-24(38-2)14-31-27(33-26)25-17-5-3-4-6-22(17)35(34-25)15-18-19(28)11-16(12-20(18)29)39-10-9-36/h3-8 | InChI=1S/C29H27F2N5O4/c1-38-25-11-6-4-9-23(25)33-28-26(39-2)16-32-29(34-28)27-19-8-3-5-10-24(19)36(35-27)17-20-21(30)14-18(15-22(20)31)40-13-7-12-37/h3-6,8-11,14-16,37H,7,12-13,17H2,1-2H3,(H,32,33,34) |
| InChi key | QVOGVAVHOLLLAZ-UHFFFAOYSA-N | PYAFWWXPXHSNDM-UHFFFAOYSA-N |
| Molecular formular | C27H24F2N6O4 | C29H27F2N5O4 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 10 | 11 |
| Number of hydrogen bond acceptors | 8 | 7 |
| Number of hydrogen bond donors | 2 | 2 |