C79H94F7N21O10S5 — CID 159297748
N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;N-[[1-(6-fluoroquinazolin-4-yl)pyrrolidin-3-yl]methyl]methanesulfonamide (PubChem CID 159297748) has the molecular formula C79H94F7N21O10S5 and a molecular weight of 1791.08 g/mol. Its IUPAC name is N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;N-[[1-(6-fluoroquinazolin-4-yl)pyrrolidin-3-yl]methyl]methanesulfonamide.
| Compound Name | N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;N-[[1-(6-fluoroquinazolin-4-yl)pyrrolidin-3-yl]methyl]methanesulfonamide |
|---|---|
| PubChem CID | 159297748 |
| Molecular Formula | C79H94F7N21O10S5 |
| Molecular Weight | 1791.08 g/mol |
| Exact Mass | 1789.60 |
| IUPAC Name | N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;N-[[1-(6-fluoroquinazolin-4-yl)pyrrolidin-3-yl]methyl]methanesulfonamide |
| SMILES | CC(NS(C)(=O)=O)C1CCCN(c2ncnc3cc(F)c(F)cc23)C1.CS(=O)(=O)CCC1CCN(c2ncnc3ccc(F)cc23)CC1.CS(=O)(=O)NCC1CCN(c2ncnc3ccc(F)cc23)C1.[C-]#[N+]c1cc2c(N3CCCC(C)(CNS(C)(=O)=O)C3)ncnc2cc1F.[C-]#[N+]c1cc2c(N3CCCC(F)(CNS(C)(=O)=O)C3)ncnc2cc1F |
| InChI | InChI=1S/C17H20FN5O2S.C16H17F2N5O2S.C16H20F2N4O2S.C16H20FN3O2S.C14H17FN4O2S/c1-17(9-22-26(3,24)25)5-4-6-23(10-17)16-12-7-15(19-2)13(18)8-14(12)20-11-21-16;1-19-14-6-11-13(7-12(14)17)20-10-21-15(11)23-5-3-4-16(18,9-23)8-22-26(2,24)25;1-10(21-25(2,23)24)11-4-3-5-22(8-11)16-12-6-13(17)14(18)7-15(12)19-9-20-16;1-23(21,22)9-6-12-4-7-20(8-5-12)16-14-10-13(17)2-3-15(14)18-11-19-16;1-22(20,21)18-7-10-4-5-19(8-10)14-12-6-11(15)2-3-13(12)16-9-17-14/h7-8,11,22H,4-6,9-10H2,1,3H3;6-7,10,22H,3-5,8-9H2,2H3;6-7,9-11,21H,3-5,8H2,1-2H3;2-3,10-12H,4-9H2,1H3;2-3,6,9-10,18H,4-5,7-8H2,1H3 |
| InChIKey | LAYCSKXKRQTWTG-UHFFFAOYSA-N |
| XLogP | 10.28 |
| TPSA | 372.64 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 122 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1791.08 |
| LogP ≤ 5 | 10.28 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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