C108H127F6N29O15S6 — CID 159158590
[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide;bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-2-methylpropane-2-sulfonamide);N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-2-oxopropane-1-sulfonamide;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]propane-1-sulfonamide (PubChem CID 159158590) has the molecular formula C108H127F6N29O15S6 and a molecular weight of 2377.78 g/mol. Its IUPAC name is [1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide;bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-2-methylpropane-2-sulfonamide);N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-2-oxopropane-1-sulfonamide;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]propane-1-sulfonamide.
| Compound Name | [1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide;bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-2-methylpropane-2-sulfonamide);N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-2-oxopropane-1-sulfonamide;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]propane-1-sulfonamide |
|---|---|
| PubChem CID | 159158590 |
| Molecular Formula | C108H127F6N29O15S6 |
| Molecular Weight | 2377.78 g/mol |
| Exact Mass | 2375.83 |
| IUPAC Name | [1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-(methylsulfonylmethyl)piperidin-4-yl] formate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide;bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-2-methylpropane-2-sulfonamide);N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-2-oxopropane-1-sulfonamide;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]propane-1-sulfonamide |
| SMILES | [C-]#[N+]c1cc2c(N3CCC(OC=O)C(CS(C)(=O)=O)C3)ncnc2cc1F.[C-]#[N+]c1cc2c(N3CCCC(CNS(=O)(=O)C(C)(C)C)C3)ncnc2cc1F.[C-]#[N+]c1cc2c(N3CCCC(CNS(=O)(=O)C(C)(C)C)C3)ncnc2cc1F.[C-]#[N+]c1cc2c(N3CCCC(CNS(=O)(=O)CC(C)=O)C3)ncnc2cc1F.[C-]#[N+]c1cc2c(N3CCCC(CNS(=O)(=O)CC)C3)ncnc2cc1F.[C-]#[N+]c1cc2c(N3CCCC(CNS(=O)(=O)CCC)C3)ncnc2cc1F |
| InChI | InChI=1S/2C19H24FN5O2S.C18H20FN5O3S.C18H22FN5O2S.C17H20FN5O2S.C17H17FN4O4S/c2*1-19(2,3)28(26,27)24-10-13-6-5-7-25(11-13)18-14-8-17(21-4)15(20)9-16(14)22-12-23-18;1-12(25)10-28(26,27)23-8-13-4-3-5-24(9-13)18-14-6-17(20-2)15(19)7-16(14)21-11-22-18;1-3-7-27(25,26)23-10-13-5-4-6-24(11-13)18-14-8-17(20-2)15(19)9-16(14)21-12-22-18;1-3-26(24,25)22-9-12-5-4-6-23(10-12)17-13-7-16(19-2)14(18)8-15(13)20-11-21-17;1-19-15-5-12-14(6-13(15)18)20-9-21-17(12)22-4-3-16(26-10-23)11(7-22)8-27(2,24)25/h2*8-9,12-13,24H,5-7,10-11H2,1-3H3;6-7,11,13,23H,3-5,8-10H2,1H3;8-9,12-13,23H,3-7,10-11H2,1H3;7-8,11-12,22H,3-6,9-10H2,1H3;5-6,9-11,16H,3-4,7-8H2,2H3 |
| InChIKey | KKFAMGFGXNESPI-UHFFFAOYSA-N |
| XLogP | 15.63 |
| TPSA | 508.64 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 164 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2377.78 |
| LogP ≤ 5 | 15.63 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|