C126H115Cl6F18N39O20S7 — CID 158437264
2-[4-[6-(3-acetamidopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-acetamidopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropanoylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-oxopentylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(sulfamoylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 158437264) has the molecular formula C126H115Cl6F18N39O20S7 and a molecular weight of 3274.71 g/mol. Its IUPAC name is 2-[4-[6-(3-acetamidopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-acetamidopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropanoylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-oxopentylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(sulfamoylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide.
| Compound Name | 2-[4-[6-(3-acetamidopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-acetamidopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropanoylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-oxopentylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(sulfamoylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide |
|---|---|
| PubChem CID | 158437264 |
| Molecular Formula | C126H115Cl6F18N39O20S7 |
| Molecular Weight | 3274.71 g/mol |
| Exact Mass | 3269.51 |
| IUPAC Name | 2-[4-[6-(3-acetamidopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-acetamidopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropanoylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-oxopentylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(sulfamoylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide |
| SMILES | CC(=O)CCCNc1cc(C(=O)CC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1.CC(=O)NCCCNc1cc(C(=O)CC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1.CC(=O)Nc1cc(C(=O)CC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1.CC(CC(=O)c1cc(NC(=O)CCN)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(NCC(O)CO)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(NS(N)(=O)=O)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1 |
| InChI | InChI=1S/C23H23ClF3N7O3S.C23H22ClF3N6O3S.C21H19ClF3N7O3S.C21H20ClF3N6O4S.C20H16ClF3N6O3S.C18H15ClF3N7O4S2/c1-12(6-17(36)16-8-19(33-11-32-16)29-5-3-4-28-13(2)35)22-31-10-18(38-22)21(37)34-20-7-14(23(25,26)27)15(24)9-30-20;1-12(6-17(35)16-8-19(32-11-31-16)28-5-3-4-13(2)34)22-30-10-18(37-22)21(36)33-20-7-14(23(25,26)27)15(24)9-29-20;1-10(4-14(33)13-6-17(30-9-29-13)31-18(34)2-3-26)20-28-8-15(36-20)19(35)32-16-5-11(21(23,24)25)12(22)7-27-16;1-10(2-15(34)14-4-17(30-9-29-14)26-5-11(33)8-32)20-28-7-16(36-20)19(35)31-18-3-12(21(23,24)25)13(22)6-27-18;1-9(3-14(32)13-5-17(28-8-27-13)29-10(2)31)19-26-7-15(34-19)18(33)30-16-4-11(20(22,23)24)12(21)6-25-16;1-8(2-12(30)11-4-15(27-7-26-11)29-35(23,32)33)17-25-6-13(34-17)16(31)28-14-3-9(18(20,21)22)10(19)5-24-14/h7-12H,3-6H2,1-2H3,(H,28,35)(H,29,32,33)(H,30,34,37);7-12H,3-6H2,1-2H3,(H,28,31,32)(H,29,33,36);5-10H,2-4,26H2,1H3,(H,27,32,35)(H,29,30,31,34);3-4,6-7,9-11,32-33H,2,5,8H2,1H3,(H,26,29,30)(H,27,31,35);4-9H,3H2,1-2H3,(H,25,30,33)(H,27,28,29,31);3-8H,2H2,1H3,(H2,23,32,33)(H,24,28,31)(H,26,27,29) |
| InChIKey | HCJPTCKAGREFEF-UHFFFAOYSA-N |
| XLogP | 25.12 |
| TPSA | 865.51 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 54 |
| Rotatable Bonds | 56 |
| Heavy Atoms | 216 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3274.71 |
| LogP ≤ 5 | 25.12 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 54 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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