C143H168ClN37O9S — CID 160688206
4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 160688206) has the molecular formula C143H168ClN37O9S and a molecular weight of 2616.69 g/mol. Its IUPAC name is 4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
| Compound Name | 4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide |
|---|---|
| PubChem CID | 160688206 |
| Molecular Formula | C143H168ClN37O9S |
| Molecular Weight | 2616.69 g/mol |
| Exact Mass | 2614.32 |
| IUPAC Name | 4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;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(OC4CCNCC4)cc3)ncc2C)ccc1Cl.Cc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1cccc2[nH]ccc12.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1C.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1 |
| InChI | InChI=1S/C26H32N6O2.C24H29N7O.C24H26N6O.C23H26ClN5O.C23H27N7O.C23H28N6O3S/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;1-16-15-26-24(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;1-17-15-26-24(29-23(17)28-22-4-2-3-21-20(22)9-10-25-21)27-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30;1-15-13-18(5-8-21(15)24)27-22-16(2)14-26-23(29-22)28-17-3-6-19(7-4-17)30-20-9-11-25-12-10-20;1-16-15-25-23(28-22(16)26-19-5-3-4-17(14-19)21(24)31)27-18-6-8-20(9-7-18)30-12-10-29(2)11-13-30;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/h6-12,17H,5,13-16H2,1-4H3,(H2,27,28,29,30);4-10,15H,11-14H2,1-3H3,(H2,25,32)(H2,26,27,28,29);2-10,15,25H,11-14,16H2,1H3,(H2,26,27,28,29);3-8,13-14,20,25H,9-12H2,1-2H3,(H2,26,27,28,29);3-9,14-15H,10-13H2,1-2H3,(H2,24,31)(H2,25,26,27,28);4-10,15-16H,2-3,11-14H2,1H3,(H2,24,30,31)(H2,25,26,27,28) |
| InChIKey | RPBAXXLNTHVLFH-UHFFFAOYSA-N |
| XLogP | 24.41 |
| TPSA | 553.11 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 191 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2616.69 |
| LogP ≤ 5 | 24.41 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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