C134H120Cl6F18N40O18S6 — CID 160960188
2-[4-(6-amino-5-chloropyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(morpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-(6-amino-5-chloropyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(5-hydroxypent-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-hydroxyprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 160960188) has the molecular formula C134H120Cl6F18N40O18S6 and a molecular weight of 3325.78 g/mol. Its IUPAC name is 2-[4-(6-amino-5-chloropyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(morpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-(6-amino-5-chloropyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(5-hydroxypent-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-hydroxyprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.
| Compound Name | 2-[4-(6-amino-5-chloropyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(morpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-(6-amino-5-chloropyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(5-hydroxypent-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-hydroxyprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide |
|---|---|
| PubChem CID | 160960188 |
| Molecular Formula | C134H120Cl6F18N40O18S6 |
| Molecular Weight | 3325.78 g/mol |
| Exact Mass | 3320.59 |
| IUPAC Name | 2-[4-(6-amino-5-chloropyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(morpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-(6-amino-5-chloropyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(5-hydroxypent-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-hydroxyprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide |
| SMILES | CC(CC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(=O)N3CCOCC3)cc(C(F)(F)F)c2)s1.CC(CC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(CN3CCOCC3)cc(C(F)(F)F)c2)s1.CC(NC(=O)c1cc(C#CCCCO)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C#CCO)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(NCCCn2ccnc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(OCCN(C)C)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1 |
| InChI | InChI=1S/C24H22ClF3N6O4S.C24H24ClF3N6O3S.C23H21ClF3N9O2S.C22H18ClF3N6O3S.C21H21ClF3N7O3S.C20H14ClF3N6O3S/c1-12(6-16(35)19-18(25)20(29)32-11-31-19)22-30-10-17(39-22)21(36)33-15-8-13(7-14(9-15)24(26,27)28)23(37)34-2-4-38-5-3-34;1-13(6-17(35)20-19(25)21(29)32-12-31-20)23-30-10-18(38-23)22(36)33-16-8-14(7-15(9-16)24(26,27)28)11-34-2-4-37-5-3-34;1-13(34-20(37)16-8-18(33-11-32-16)29-3-2-5-36-6-4-28-12-36)22-31-10-17(39-22)21(38)35-19-7-14(23(25,26)27)15(24)9-30-19;1-12(31-19(34)16-7-13(29-11-30-16)5-3-2-4-6-33)21-28-10-17(36-21)20(35)32-18-8-14(22(24,25)26)15(23)9-27-18;1-11(30-18(33)14-7-17(29-10-28-14)35-5-4-32(2)3)20-27-9-15(36-20)19(34)31-16-6-12(21(23,24)25)13(22)8-26-16;1-10(29-17(32)14-5-11(3-2-4-31)27-9-28-14)19-26-8-15(34-19)18(33)30-16-6-12(20(22,23)24)13(21)7-25-16/h7-12H,2-6H2,1H3,(H,33,36)(H2,29,31,32);7-10,12-13H,2-6,11H2,1H3,(H,33,36)(H2,29,31,32);4,6-13H,2-3,5H2,1H3,(H,34,37)(H,29,32,33)(H,30,35,38);7-12,33H,2,4,6H2,1H3,(H,31,34)(H,27,32,35);6-11H,4-5H2,1-3H3,(H,30,33)(H,26,31,34);5-10,31H,4H2,1H3,(H,29,32)(H,25,30,33) |
| InChIKey | SWXKJIVEMWUFEM-UHFFFAOYSA-N |
| XLogP | 24.02 |
| TPSA | 785.55 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 222 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3325.78 |
| LogP ≤ 5 | 24.02 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 53 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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