C90H110ClF3N28O13 — CID 161187443
tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[5-amino-2-(6-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexyl]carbamate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine (PubChem CID 161187443) has the molecular formula C90H110ClF3N28O13 and a molecular weight of 1884.50 g/mol. Its IUPAC name is tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[5-amino-2-(6-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexyl]carbamate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine.
| Compound Name | tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[5-amino-2-(6-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexyl]carbamate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine |
|---|---|
| PubChem CID | 161187443 |
| Molecular Formula | C90H110ClF3N28O13 |
| Molecular Weight | 1884.50 g/mol |
| Exact Mass | 1882.84 |
| IUPAC Name | tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[5-amino-2-(6-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexyl]carbamate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine |
| SMILES | CC(C)(C)OC(=O)NC1CCC(N)CC1.CC(C)(C)OC(=O)NC1CCC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)NC1CCC(n2c(=O)[nH]c3cnc(-c4cnc5ccc(F)cn45)nc32)CC1.Cc1ccc2ncc(-c3ncc(N)c(NC4CCC(NC(=O)OC(C)(C)C)CC4)n3)n2c1.O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1Cl |
| InChI | InChI=1S/C23H26FN7O3.C23H31N7O2.C22H26FN7O4.C11H5ClFN5O2.C11H22N2O2/c1-23(2,3)34-22(33)27-14-5-7-15(8-6-14)31-20-16(28-21(31)32)10-26-19(29-20)17-11-25-18-9-4-13(24)12-30(17)18;1-14-5-10-19-25-12-18(30(19)13-14)21-26-11-17(24)20(29-21)27-15-6-8-16(9-7-15)28-22(31)32-23(2,3)4;1-22(2,3)34-21(31)27-15-7-5-14(6-8-15)26-20-17(30(32)33)11-25-19(28-20)16-10-24-18-9-4-13(23)12-29(16)18;12-10-7(18(19)20)3-15-11(16-10)8-4-14-9-2-1-6(13)5-17(8)9;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h4,9-12,14-15H,5-8H2,1-3H3,(H,27,33)(H,28,32);5,10-13,15-16H,6-9,24H2,1-4H3,(H,28,31)(H,26,27,29);4,9-12,14-15H,5-8H2,1-3H3,(H,27,31)(H,25,26,28);1-5H;8-9H,4-7,12H2,1-3H3,(H,13,14) |
| InChIKey | UTGPGJVQIGCFTC-UHFFFAOYSA-N |
| XLogP | 15.87 |
| TPSA | 525.81 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 135 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1884.50 |
| LogP ≤ 5 | 15.87 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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