C143H173ClN36O11S3 — CID 160723910
4-N-(4-chloro-3-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-4-N-(4-methyl-3-methylsulfonylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 160723910) has the molecular formula C143H173ClN36O11S3 and a molecular weight of 2703.85 g/mol. Its IUPAC name is 4-N-(4-chloro-3-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-4-N-(4-methyl-3-methylsulfonylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
| Compound Name | 4-N-(4-chloro-3-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-4-N-(4-methyl-3-methylsulfonylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide |
|---|---|
| PubChem CID | 160723910 |
| Molecular Formula | C143H173ClN36O11S3 |
| Molecular Weight | 2703.85 g/mol |
| Exact Mass | 2701.29 |
| IUPAC Name | 4-N-(4-chloro-3-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-4-N-(4-methyl-3-methylsulfonylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide |
| SMILES | CCOC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1C.Cc1cc(Nc2nc(Nc3ccc(OC4CCCCC4)cc3)ncc2C)ccc1Cl.Cc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)cc1S(C)(=O)=O.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1C.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1 |
| InChI | InChI=1S/C26H32N6O2.C24H27ClN4O.C24H29N7O.C24H30N6O2S.C23H28N6O3S.C22H27N7O2S/c1-5-34-25(33)22-7-6-8-23(19(22)3)29-24-18(2)17-27-26(30-24)28-20-9-11-21(12-10-20)32-15-13-31(4)14-16-32;1-16-14-19(10-13-22(16)25)27-23-17(2)15-26-24(29-23)28-18-8-11-21(12-9-18)30-20-6-4-3-5-7-20;1-16-15-26-24(29-23(16)28-21-6-4-5-20(17(21)2)22(25)32)27-18-7-9-19(10-8-18)31-13-11-30(3)12-14-31;1-17-5-6-20(15-22(17)33(4,31)32)26-23-18(2)16-25-24(28-23)27-19-7-9-21(10-8-19)30-13-11-29(3)12-14-30;1-17-16-25-23(28-22(17)26-19-5-4-6-21(15-19)33(24,30)31)27-18-7-9-20(10-8-18)32-14-13-29-11-2-3-12-29;1-16-15-24-22(27-21(16)25-18-4-3-5-20(14-18)32(23,30)31)26-17-6-8-19(9-7-17)29-12-10-28(2)11-13-29/h6-12,17H,5,13-16H2,1-4H3,(H2,27,28,29,30);8-15,20H,3-7H2,1-2H3,(H2,26,27,28,29);4-10,15H,11-14H2,1-3H3,(H2,25,32)(H2,26,27,28,29);5-10,15-16H,11-14H2,1-4H3,(H2,25,26,27,28);4-10,15-16H,2-3,11-14H2,1H3,(H2,24,30,31)(H2,25,26,27,28);3-9,14-15H,10-13H2,1-2H3,(H2,23,30,31)(H2,24,25,26,27) |
| InChIKey | RTLLMEOUQFRNET-UHFFFAOYSA-N |
| XLogP | 24.69 |
| TPSA | 570.51 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 194 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2703.85 |
| LogP ≤ 5 | 24.69 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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