C117H135F6N41O23S — CID 158911286
2-N-(2-amino-5-fluorophenyl)-5-nitro-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;tert-butyl N-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;2-(6-fluorobenzimidazol-1-yl)-8-(1H-imidazol-2-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;1H-imidazole-2-carbaldehyde;methanol;oxan-4-amine;trimethoxymethane (PubChem CID 158911286) has the molecular formula C117H135F6N41O23S and a molecular weight of 2629.69 g/mol. Its IUPAC name is 2-N-(2-amino-5-fluorophenyl)-5-nitro-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;tert-butyl N-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;2-(6-fluorobenzimidazol-1-yl)-8-(1H-imidazol-2-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;1H-imidazole-2-carbaldehyde;methanol;oxan-4-amine;trimethoxymethane.
| Compound Name | 2-N-(2-amino-5-fluorophenyl)-5-nitro-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;tert-butyl N-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;2-(6-fluorobenzimidazol-1-yl)-8-(1H-imidazol-2-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;1H-imidazole-2-carbaldehyde;methanol;oxan-4-amine;trimethoxymethane |
|---|---|
| PubChem CID | 158911286 |
| Molecular Formula | C117H135F6N41O23S |
| Molecular Weight | 2629.69 g/mol |
| Exact Mass | 2628.03 |
| IUPAC Name | 2-N-(2-amino-5-fluorophenyl)-5-nitro-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;tert-butyl N-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;2-(6-fluorobenzimidazol-1-yl)-8-(1H-imidazol-2-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;1H-imidazole-2-carbaldehyde;methanol;oxan-4-amine;trimethoxymethane |
| SMILES | CC(C)(C)OC(=O)Nc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(NC2CCOCC2)n1.CC(C)(C)OC(=O)Nc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(SC#N)n1.CO.COC(OC)OC.Fc1ccc2ncn(-c3ncc4nc(-c5ncc[nH]5)n(C5CCOCC5)c4n3)c2c1.NC1CCOCC1.Nc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(NC2CCOCC2)n1.Nc1cnc(-n2cnc3ccc(F)cc32)nc1NC1CCOCC1.O=Cc1ncc[nH]1.O=[N+]([O-])c1cnc(-n2cnc3ccc(F)cc32)nc1NC1CCOCC1 |
| InChI | InChI=1S/C20H17FN8O.C20H25FN6O5.C16H15FN6O4S.C16H15FN6O3.C16H17FN6O.C15H17FN6O3.C5H11NO.C4H4N2O.C4H10O3.CH4O/c21-12-1-2-14-16(9-12)28(11-25-14)20-24-10-15-18(27-20)29(13-3-7-30-8-4-13)19(26-15)17-22-5-6-23-17;1-20(2,3)32-19(28)25-14-5-4-12(21)10-15(14)24-18-22-11-16(27(29)30)17(26-18)23-13-6-8-31-9-7-13;1-16(2,3)27-15(24)21-10-5-4-9(17)6-11(10)20-14-19-7-12(23(25)26)13(22-14)28-8-18;17-10-1-2-12-13(7-10)22(9-19-12)16-18-8-14(23(24)25)15(21-16)20-11-3-5-26-6-4-11;17-10-1-2-13-14(7-10)23(9-20-13)16-19-8-12(18)15(22-16)21-11-3-5-24-6-4-11;16-9-1-2-11(17)12(7-9)20-15-18-8-13(22(23)24)14(21-15)19-10-3-5-25-6-4-10;6-5-1-3-7-4-2-5;7-3-4-5-1-2-6-4;1-5-4(6-2)7-3;1-2/h1-2,5-6,9-11,13H,3-4,7-8H2,(H,22,23);4-5,10-11,13H,6-9H2,1-3H3,(H,25,28)(H2,22,23,24,26);4-7H,1-3H3,(H,21,24)(H,19,20,22);1-2,7-9,11H,3-6H2,(H,18,20,21);1-2,7-9,11H,3-6,18H2,(H,19,21,22);1-2,7-8,10H,3-6,17H2,(H2,18,19,20,21);5H,1-4,6H2;1-3H,(H,5,6);4H,1-3H3;2H,1H3 |
| InChIKey | JGRKDCOZZFRSHW-UHFFFAOYSA-N |
| XLogP | 18.62 |
| TPSA | 838.97 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 57 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 188 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2629.69 |
| LogP ≤ 5 | 18.62 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 57 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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