C155H188N32O17S5 — CID 161232680
[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)-4-methylphenyl]-2-N-(4-imidazol-1-ylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-ethylsulfonyl-4-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol (PubChem CID 161232680) has the molecular formula C155H188N32O17S5 and a molecular weight of 2931.75 g/mol. Its IUPAC name is [4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)-4-methylphenyl]-2-N-(4-imidazol-1-ylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-ethylsulfonyl-4-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol.
| Compound Name | [4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)-4-methylphenyl]-2-N-(4-imidazol-1-ylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-ethylsulfonyl-4-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol |
|---|---|
| PubChem CID | 161232680 |
| Molecular Formula | C155H188N32O17S5 |
| Molecular Weight | 2931.75 g/mol |
| Exact Mass | 2929.34 |
| IUPAC Name | [4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;4-N-[3-(2,2-dimethylpropylsulfonyl)-4-methylphenyl]-2-N-(4-imidazol-1-ylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-(3-ethylsulfonyl-4-methylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol |
| SMILES | CCS(=O)(=O)c1cc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)ccc1C.Cc1ccc(Nc2nc(Nc3ccc(-n4ccnc4)cc3)ncc2C)cc1S(=O)(=O)CC(C)(C)C.Cc1cnc(Nc2ccc(C(=O)N3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(C(=O)N3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(O)c1 |
| InChI | InChI=1S/C27H34N6O3S.C27H33N5O4S.C27H33N5O3S.C26H30N6O2S.C26H33N5O3S.C22H25N5O2/c1-19-17-29-26(31-21-10-8-20(9-11-21)25(34)33-14-12-28-13-15-33)32-24(19)30-22-6-5-7-23(16-22)37(35,36)18-27(2,3)4;1-19-17-28-26(30-21-10-8-20(9-11-21)25(33)32-12-14-36-15-13-32)31-24(19)29-22-6-5-7-23(16-22)37(34,35)18-27(2,3)4;1-19-17-28-26(30-21-12-10-20(11-13-21)25(33)32-14-5-6-15-32)31-24(19)29-22-8-7-9-23(16-22)36(34,35)18-27(2,3)4;1-18-6-7-21(14-23(18)35(33,34)16-26(3,4)5)29-24-19(2)15-28-25(31-24)30-20-8-10-22(11-9-20)32-13-12-27-17-32;1-4-35(32,33)24-17-22(8-7-19(24)2)28-25-20(3)18-27-26(30-25)29-21-9-11-23(12-10-21)34-16-15-31-13-5-6-14-31;1-15-14-24-22(27-21(15)25-17-3-2-4-18(28)13-17)26-16-5-7-19(8-6-16)29-20-9-11-23-12-10-20/h5-11,16-17,28H,12-15,18H2,1-4H3,(H2,29,30,31,32);5-11,16-17H,12-15,18H2,1-4H3,(H2,28,29,30,31);7-13,16-17H,5-6,14-15,18H2,1-4H3,(H2,28,29,30,31);6-15,17H,16H2,1-5H3,(H2,28,29,30,31);7-12,17-18H,4-6,13-16H2,1-3H3,(H2,27,28,29,30);2-8,13-14,20,23,28H,9-12H2,1H3,(H2,24,25,26,27) |
| InChIKey | UYYRJFJCLZERLE-UHFFFAOYSA-N |
| XLogP | 28.57 |
| TPSA | 623.71 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 209 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2931.75 |
| LogP ≤ 5 | 28.57 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 46 |