51B
Summary
| Name: | (6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol |
| Formula: | C19 H22 N6 O S |
| Formal charge: | 0 |
| Formula weight: | 382.483 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol |
| OpenEye OEToolkits | 2.0.7 | 2-[(3~{S})-1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-6-thiophen-2-yl-pyrimidin-4-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CNc1ncc(cn1)CN1CCCC(C1)c1nc(O)cc(n1)c1cccs1 |
| InChI | InChI | 1.06 | InChI=1S/C19H22N6OS/c1-20-19-21-9-13(10-22-19)11-25-6-2-4-14(12-25)18-23-15(8-17(26)24-18)16-5-3-7-27-16/h3,5,7-10,14H,2,4,6,11-12H2,1H3,(H,20,21,22)(H,23,24,26)/t14-/m0/s1 |
| InChIKey | InChI | 1.06 | ZSXCVAIJFUEGJR-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1ncc(CN2CCC[C@@H](C2)c3nc(O)cc(n3)c4sccc4)cn1 |
| SMILES | CACTVS | 3.385 | CNc1ncc(CN2CCC[CH](C2)c3nc(O)cc(n3)c4sccc4)cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNc1ncc(cn1)CN2CCC[C@@H](C2)c3nc(cc(n3)O)c4cccs4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNc1ncc(cn1)CN2CCCC(C2)c3nc(cc(n3)O)c4cccs4 |
