C115H135N41O7S6 — CID 159673857
1-[(3R)-3-[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-methylpyrrol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 159673857) has the molecular formula C115H135N41O7S6 and a molecular weight of 2396.03 g/mol. Its IUPAC name is 1-[(3R)-3-[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-methylpyrrol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
| Compound Name | 1-[(3R)-3-[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-methylpyrrol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one |
|---|---|
| PubChem CID | 159673857 |
| Molecular Formula | C115H135N41O7S6 |
| Molecular Weight | 2396.03 g/mol |
| Exact Mass | 2393.98 |
| IUPAC Name | 1-[(3R)-3-[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-methylpyrrol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one |
| SMILES | C=CC(=O)N1CC(CNc2nc(Nc3ccn(C)c3)nc3ccsc23)C1.C=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(C(C)C)c3)nc3ccsc23)C1.C=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(C4CCC4)c3)nc3ccsc23)C1.C=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(C4CCCC4)c3)nc3ccsc23)C1.C=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(CC)c3)nc3ccsc23)C1.C=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(CCOC)c3)nc3ccsc23)C1 |
| InChI | InChI=1S/C21H25N7OS.C20H23N7OS.C19H23N7O2S.C19H23N7OS.C18H21N7OS.C18H20N6OS/c1-2-18(29)27-9-7-14(12-27)23-20-19-17(8-10-30-19)25-21(26-20)24-15-11-22-28(13-15)16-5-3-4-6-16;1-2-17(28)26-8-6-13(11-26)22-19-18-16(7-9-29-18)24-20(25-19)23-14-10-21-27(12-14)15-4-3-5-15;1-3-16(27)25-6-4-13(11-25)21-18-17-15(5-9-29-17)23-19(24-18)22-14-10-20-26(12-14)7-8-28-2;1-4-16(27)25-7-5-13(10-25)21-18-17-15(6-8-28-17)23-19(24-18)22-14-9-20-26(11-14)12(2)3;1-3-15(26)24-7-5-12(10-24)20-17-16-14(6-8-27-16)22-18(23-17)21-13-9-19-25(4-2)11-13;1-3-15(25)24-9-12(10-24)8-19-17-16-14(5-7-26-16)21-18(22-17)20-13-4-6-23(2)11-13/h2,8,10-11,13-14,16H,1,3-7,9,12H2,(H2,23,24,25,26);2,7,9-10,12-13,15H,1,3-6,8,11H2,(H2,22,23,24,25);3,5,9-10,12-13H,1,4,6-8,11H2,2H3,(H2,21,22,23,24);4,6,8-9,11-13H,1,5,7,10H2,2-3H3,(H2,21,22,23,24);3,6,8-9,11-12H,1,4-5,7,10H2,2H3,(H2,20,21,22,23);3-7,11-12H,1,8-10H2,2H3,(H2,19,20,21,22)/t14-;3*13-;12-;/m11111./s1 |
| InChIKey | MUIQQHAFCFNFEM-YQRWUXNKSA-N |
| XLogP | 19.07 |
| TPSA | 524.16 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 169 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2396.03 |
| LogP ≤ 5 | 19.07 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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