C98H102Cl6F3N39O12S7 — CID 162033816
3-[(2-aminopyrimidin-4-yl)amino]benzenesulfonamide;4-[(2-aminopyrimidin-4-yl)amino]benzenesulfonamide;4-[(2-aminopyrimidin-4-yl)amino]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide;4-[(2-aminopyrimidin-4-yl)amino]-N-pyridin-2-ylbenzenesulfonamide;4-[(2-aminopyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-N-phenylpyrimidine-2,4-diamine;4-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine;hexahydrochloride (PubChem CID 162033816) has the molecular formula C98H102Cl6F3N39O12S7 and a molecular weight of 2512.34 g/mol. Its IUPAC name is 3-[(2-aminopyrimidin-4-yl)amino]benzenesulfonamide;4-[(2-aminopyrimidin-4-yl)amino]benzenesulfonamide;4-[(2-aminopyrimidin-4-yl)amino]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide;4-[(2-aminopyrimidin-4-yl)amino]-N-pyridin-2-ylbenzenesulfonamide;4-[(2-aminopyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-N-phenylpyrimidine-2,4-diamine;4-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine;hexahydrochloride.
| Compound Name | 3-[(2-aminopyrimidin-4-yl)amino]benzenesulfonamide;4-[(2-aminopyrimidin-4-yl)amino]benzenesulfonamide;4-[(2-aminopyrimidin-4-yl)amino]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide;4-[(2-aminopyrimidin-4-yl)amino]-N-pyridin-2-ylbenzenesulfonamide;4-[(2-aminopyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-N-phenylpyrimidine-2,4-diamine;4-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine;hexahydrochloride |
|---|---|
| PubChem CID | 162033816 |
| Molecular Formula | C98H102Cl6F3N39O12S7 |
| Molecular Weight | 2512.34 g/mol |
| Exact Mass | 2507.47 |
| IUPAC Name | 3-[(2-aminopyrimidin-4-yl)amino]benzenesulfonamide;4-[(2-aminopyrimidin-4-yl)amino]benzenesulfonamide;4-[(2-aminopyrimidin-4-yl)amino]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide;4-[(2-aminopyrimidin-4-yl)amino]-N-pyridin-2-ylbenzenesulfonamide;4-[(2-aminopyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-N-phenylpyrimidine-2,4-diamine;4-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine;hexahydrochloride |
| SMILES | Cl.Cl.Cl.Cl.Cl.Cl.Nc1nccc(Nc2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)n1.Nc1nccc(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)n1.Nc1nccc(Nc2ccc(S(=O)(=O)Nc3ccnn3-c3ccccc3)cc2)n1.Nc1nccc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1.Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1.Nc1nccc(Nc2cccc(S(N)(=O)=O)c2)n1.Nc1nccc(Nc2ccccc2)n1 |
| InChI | InChI=1S/C21H21F3N6O2S.C19H17N7O2S.C15H14N6O2S.C13H12N6O2S2.2C10H11N5O2S.C10H10N4.6ClH/c22-21(23,24)15-2-1-3-17(14-15)29-10-12-30(13-11-29)33(31,32)18-6-4-16(5-7-18)27-19-8-9-26-20(25)28-19;20-19-21-12-10-17(24-19)23-14-6-8-16(9-7-14)29(27,28)25-18-11-13-22-26(18)15-4-2-1-3-5-15;16-15-18-10-8-14(20-15)19-11-4-6-12(7-5-11)24(22,23)21-13-3-1-2-9-17-13;14-12-15-6-5-11(18-12)17-9-1-3-10(4-2-9)23(20,21)19-13-16-7-8-22-13;11-10-13-6-5-9(15-10)14-7-1-3-8(4-2-7)18(12,16)17;11-10-13-5-4-9(15-10)14-7-2-1-3-8(6-7)18(12,16)17;11-10-12-7-6-9(14-10)13-8-4-2-1-3-5-8;;;;;;/h1-9,14H,10-13H2,(H3,25,26,27,28);1-13,25H,(H3,20,21,23,24);1-10H,(H,17,21)(H3,16,18,19,20);1-8H,(H,16,19)(H3,14,15,17,18);2*1-6H,(H2,12,16,17)(H3,11,13,14,15);1-7H,(H3,11,12,13,14);6*1H |
| InChIKey | PZWOPGCHFAVQAJ-UHFFFAOYSA-N |
| XLogP | 15.41 |
| TPSA | 789.86 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 165 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2512.34 |
| LogP ≤ 5 | 15.41 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 46 |