Structure details of probe PFI-653 and control PFI-653-N
| PFI-653 | PFI-653-N | |
|---|---|---|
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| IUPAC name | (8-oxa-2-aza-spiro[4.5]decan-2-yl)-(2-((pyrazin-2-yl)-methylamino)-pyrimidin-5-yl)-methanone | (4-methyl-2-((pyrazin-2-yl)-methylamino)-pyrimidin-5-yl)-(8-oxa-2-aza-spiro[4.5]decan-2-yl)-methanone |
| Molecular weight | 354.18 g/mol | 368.2 g/mol |
| SMILES | C1CN(CC12CCOCC2)C(c1cnc(NCc2cnccn2)nc1)=O | Cc1c(cnc(NCc2cnccn2)n1)C(N1CCC2(CCOCC2)C1)=O |
| InChi | InChI=1S/C18H22N6O2/c25-16(24-6-1-18(13-24)2-7-26-8-3-18)14-9-21-17(22-10-14)23-12-15-11-19-4-5-20-15/h4-5,9-11H,1-3,6-8,12-13H2,(H,21,22,23) | InChI=1S/C19H24N6O2/c1-14-16(12-23-18(24-14)22-11-15-10-20-5-6-21-15)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10,12H,2-4,7-9,11,13H2,1H3,(H,22,23,24) |
| InChi key | VGRLXWFIXGZRMS-UHFFFAOYSA-N | ZNKDYARBMJGNQA-UHFFFAOYSA-N |
| Molecular formular | C18H22N6O2 | C19H24N6O2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 5 | 5 |
| Number of hydrogen bond acceptors | 7 | 7 |
| Number of hydrogen bond donors | 1 | 1 |