QCR
Summary
| Name: | (3S,4R)-3-fluoro-1-(4-{[4-(methylamino)-1-(propan-2-yl)pyrido[3,4-d]pyridazin-7-yl]amino}pyrimidin-2-yl)piperidin-4-ol |
| Formula: | C20 H25 F N8 O |
| Formal charge: | 0 |
| Formula weight: | 412.464 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4R)-3-fluoro-1-(4-{[4-(methylamino)-1-(propan-2-yl)pyrido[3,4-d]pyridazin-7-yl]amino}pyrimidin-2-yl)piperidin-4-ol |
| OpenEye OEToolkits | 2.0.7 | (3~{S},4~{R})-3-fluoranyl-1-[4-[[4-(methylamino)-1-propan-2-yl-pyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)c1nnc(NC)c2cnc(cc12)Nc1nc(ncc1)N1CCC(O)C(F)C1 |
| InChI | InChI | 1.03 | InChI=1S/C20H25FN8O/c1-11(2)18-12-8-17(24-9-13(12)19(22-3)28-27-18)25-16-4-6-23-20(26-16)29-7-5-15(30)14(21)10-29/h4,6,8-9,11,14-15,30H,5,7,10H2,1-3H3,(H,22,28)(H,23,24,25,26)/t14-,15+/m0/s1 |
| InChIKey | InChI | 1.03 | NWYLBGFZOQANJV-LSDHHAIUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1nnc(C(C)C)c2cc(Nc3ccnc(n3)N4CC[C@@H](O)[C@@H](F)C4)ncc12 |
| SMILES | CACTVS | 3.385 | CNc1nnc(C(C)C)c2cc(Nc3ccnc(n3)N4CC[CH](O)[CH](F)C4)ncc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)c1c2cc(ncc2c(nn1)NC)Nc3ccnc(n3)N4CC[C@H]([C@H](C4)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)c1c2cc(ncc2c(nn1)NC)Nc3ccnc(n3)N4CCC(C(C4)F)O |
