4EW
Summary
| Name: | 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine |
| Formula: | C20 H19 Cl F N9 |
| Formal charge: | 0 |
| Formula weight: | 439.877 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine |
| OpenEye OEToolkits | 1.9.2 | 2-(5-chloranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoranyl-N-[(2S,3S)-2-(1H-1,2,3,4-tetrazol-5-yl)-3-bicyclo[2.2.2]octanyl]pyrimidin-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1C6CCC(C1)C(Nc4c(cnc(c3c2cc(Cl)cnc2nc3)n4)F)C6c5nnnn5 |
| InChI | InChI | 1.03 | InChI=1S/C20H19ClFN9/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20-28-30-31-29-20/h5-10,15-16H,1-4H2,(H,23,24)(H,25,26,27)(H,28,29,30,31)/t9-,10+,15-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | PBMXGNXNEBOBGM-UIHHKEIPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1cnc(nc1N[C@H]2C3CCC(CC3)[C@@H]2c4[nH]nnn4)c5c[nH]c6ncc(Cl)cc56 |
| SMILES | CACTVS | 3.385 | Fc1cnc(nc1N[CH]2C3CCC(CC3)[CH]2c4[nH]nnn4)c5c[nH]c6ncc(Cl)cc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1c(cnc2c1c(c[nH]2)c3ncc(c(n3)N[C@@H]4[C@H](C5CCC4CC5)c6[nH]nnn6)F)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1c(cnc2c1c(c[nH]2)c3ncc(c(n3)NC4C5CCC(C4c6[nH]nnn6)CC5)F)Cl |
