Structure details of probe BAY-985 and control BAY-440
| BAY-985 | BAY-440 | |
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| IUPAC name | 1-(4-(1-(2-(3-(6-dimethylamino-pyrimidin-4-yl)-7,9-diaza-bicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-ylamino)-pyridin-4-yl)-ethyl)-piperazin-1-yl)-3,3,3-trifluoro-propan-1-one | 1-(4-((2-(3-(5-chloro-6-dimethylamino-pyrimidin-4-yl)-7,9-diaza-bicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-ylamino)-pyridin-4-yl)-methyl)-piperazin-1-yl)-3,3,3-trifluoro-propan-1-one |
| Molecular weight | 553.3 g/mol | 573.2 g/mol |
| SMILES | C[C@H](c1ccnc(c1)Nc1nc2ccc(cc2[nH]1)c1cc(ncn1)N(C)C)N1CCN(CC1)C(CC(F)(F)F)=O | CN(C)c1c(c(c2ccc3c(c2)[nH]c(Nc2cc(CN4CCN(CC4)C(CC(F)(F)F)=O)ccn2)n3)ncn1)[Cl] |
| InChi | InChI=1S/C27H30F3N9O/c1-17(38-8-10-39(11-9-38)25(40)15-27(28,29)30)18-6-7-31-23(13-18)36-26-34-20-5-4-19(12-22(20)35-26)21-14-24(37(2)3)33-16-32-21/h4-7,12-14,16-17H,8-11,15H2,1-3H3,(H2,31,34,35,36)/t17-/m1/s1 | InChI=1S/C26H27ClF3N9O/c1-37(2)24-22(27)23(32-15-33-24)17-3-4-18-19(12-17)35-25(34-18)36-20-11-16(5-6-31-20)14-38-7-9-39(10-8-38)21(40)13-26(28,29)30/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H2,31,34,35,36) |
| InChi key | HZRJHVDNTDBTOZ-QGZVFWFLSA-N | FNGNFKLDKUCGLD-UHFFFAOYSA-N |
| Molecular formular | C27H30F3N9O | C26H27ClF3N9O |
| Number of chiral centres | 1 | 0 |
| Number of rotational bonds | 9 | 9 |
| Number of hydrogen bond acceptors | 7 | 7 |
| Number of hydrogen bond donors | 2 | 2 |