C182H233F6N49O19S9 — CID 157127222
3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 157127222) has the molecular formula C182H233F6N49O19S9 and a molecular weight of 3813.78 g/mol. Its IUPAC name is 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
| Compound Name | 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide |
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| PubChem CID | 157127222 |
| Molecular Formula | C182H233F6N49O19S9 |
| Molecular Weight | 3813.78 g/mol |
| Exact Mass | 3810.62 |
| IUPAC Name | 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide |
| SMILES | CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2C(F)(F)F)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3cccn3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCNCC3)c(C(F)(F)F)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCNCC3)nc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 |
| InChI | InChI=1S/C28H34F3N7O3S.C27H37N7O2S.C26H32F3N7O2S.C26H35N7O4S2.C26H34N6O4S2.C25H29N7O2S.C24H32N8O2S/c1-18-17-32-26(35-25(18)33-20-7-6-8-22(15-20)42(40,41)36-27(3,4)5)34-21-9-10-24(23(16-21)28(29,30)31)38-13-11-37(12-14-38)19(2)39;1-20-18-28-26(30-22-11-9-21(10-12-22)19-34-15-13-33(5)14-16-34)31-25(20)29-23-7-6-8-24(17-23)37(35,36)32-27(2,3)4;1-17-16-31-24(33-19-8-9-22(21(15-19)26(27,28)29)36-12-10-30-11-13-36)34-23(17)32-18-6-5-7-20(14-18)39(37,38)35-25(2,3)4;1-19-18-27-25(29-21-9-7-11-23(17-21)39(36,37)33-14-12-32(5)13-15-33)30-24(19)28-20-8-6-10-22(16-20)38(34,35)31-26(2,3)4;1-19-18-27-25(29-21-11-9-13-23(17-21)38(35,36)32-14-6-5-7-15-32)30-24(19)28-20-10-8-12-22(16-20)37(33,34)31-26(2,3)4;1-18-16-26-24(29-20-11-9-19(10-12-20)17-32-14-6-13-27-32)30-23(18)28-21-7-5-8-22(15-21)35(33,34)31-25(2,3)4;1-17-15-27-23(29-19-8-9-21(26-16-19)32-12-10-25-11-13-32)30-22(17)28-18-6-5-7-20(14-18)35(33,34)31-24(2,3)4/h6-10,15-17,36H,11-14H2,1-5H3,(H2,32,33,34,35);6-12,17-18,32H,13-16,19H2,1-5H3,(H2,28,29,30,31);5-9,14-16,30,35H,10-13H2,1-4H3,(H2,31,32,33,34);6-11,16-18,31H,12-15H2,1-5H3,(H2,27,28,29,30);8-13,16-18,31H,5-7,14-15H2,1-4H3,(H2,27,28,29,30);5-16,31H,17H2,1-4H3,(H2,26,28,29,30);5-9,14-16,25,31H,10-13H2,1-4H3,(H2,27,28,29,30) |
| InChIKey | AIQKJXINOWLXCP-UHFFFAOYSA-N |
| XLogP | 29.47 |
| TPSA | 841.35 Ų |
| H-Bond Donors | 23 |
| H-Bond Acceptors | 58 |
| Rotatable Bonds | 53 |
| Heavy Atoms | 265 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3813.78 |
| LogP ≤ 5 | 29.47 |
| H-Bond Donors ≤ 5 | 23 |
| H-Bond Acceptors ≤ 10 | 58 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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