C178H225F3N44O11S4 — CID 157239271
N-tert-butyl-3-[[5-methyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3,5-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 157239271) has the molecular formula C178H225F3N44O11S4 and a molecular weight of 3342.32 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3,5-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine.
| Compound Name | N-tert-butyl-3-[[5-methyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3,5-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine |
|---|---|
| PubChem CID | 157239271 |
| Molecular Formula | C178H225F3N44O11S4 |
| Molecular Weight | 3342.32 g/mol |
| Exact Mass | 3339.72 |
| IUPAC Name | N-tert-butyl-3-[[5-methyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3,5-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine |
| SMILES | CCCS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1.Cc1cc(C)cc(Nc2nc(Nc3ccc(OC4CCNCC4)cc3)ncc2C)c1.Cc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)ccc1C(F)(F)F.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C2CCN(CCO)CC2)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC2CCNCC2)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(C)(=O)=O)c1.Cc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 |
| InChI | InChI=1S/C29H39N7O.C27H36N8O2S.C26H34N6O3S.C25H32N6O2S.C24H27F3N6.C24H29N5O.C23H28N6O2S/c1-22-21-30-29(32-25-6-8-27(9-7-25)36-16-14-34(2)15-17-36)33-28(22)31-26-5-3-4-24(20-26)23-10-12-35(13-11-23)18-19-37;1-20-19-29-27(31-21-6-8-24(9-7-21)35-16-14-34(2)15-17-35)32-26(20)30-23-4-3-5-25(18-23)38(36,37)33-22-10-12-28-13-11-22;1-19-17-27-25(29-21-8-5-7-20(15-21)18-32-11-13-35-14-12-32)30-24(19)28-22-9-6-10-23(16-22)36(33,34)31-26(2,3)4;1-4-16-34(32,33)23-7-5-6-21(17-23)27-24-19(2)18-26-25(29-24)28-20-8-10-22(11-9-20)31-14-12-30(3)13-15-31;1-16-14-19(6-9-21(16)24(25,26)27)29-22-17(2)15-28-23(31-22)30-18-4-7-20(8-5-18)33-12-10-32(3)11-13-33;1-16-12-17(2)14-20(13-16)27-23-18(3)15-26-24(29-23)28-19-4-6-21(7-5-19)30-22-8-10-25-11-9-22;1-17-16-24-23(27-22(17)25-19-5-4-6-21(15-19)32(3,30)31)26-18-7-9-20(10-8-18)29-13-11-28(2)12-14-29/h3-9,20-21,23,37H,10-19H2,1-2H3,(H2,30,31,32,33);3-9,18-19,22,28,33H,10-17H2,1-2H3,(H2,29,30,31,32);5-10,15-17,31H,11-14,18H2,1-4H3,(H2,27,28,29,30);5-11,17-18H,4,12-16H2,1-3H3,(H2,26,27,28,29);4-9,14-15H,10-13H2,1-3H3,(H2,28,29,30,31);4-7,12-15,22,25H,8-11H2,1-3H3,(H2,26,27,28,29);4-10,15-16H,11-14H2,1-3H3,(H2,24,25,26,27) |
| InChIKey | AUZZCGGBBFENPT-UHFFFAOYSA-N |
| XLogP | 29.44 |
| TPSA | 611.13 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 49 |
| Heavy Atoms | 240 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3342.32 |
| LogP ≤ 5 | 29.44 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 53 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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