C114H132N42O10S6 — CID 158112571
1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 158112571) has the molecular formula C114H132N42O10S6 and a molecular weight of 2443.00 g/mol. Its IUPAC name is 1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one.
| Compound Name | 1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one |
|---|---|
| PubChem CID | 158112571 |
| Molecular Formula | C114H132N42O10S6 |
| Molecular Weight | 2443.00 g/mol |
| Exact Mass | 2440.94 |
| IUPAC Name | 1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one |
| SMILES | C=CC(=O)N1CC(CNc2nc(Nc3cnn(C(C)=O)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(C4CCC4)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(C4CCCC4)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(CCO)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(CCOC)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(COC)c3)nc3ccsc23)C1 |
| InChI | InChI=1S/C21H25N7OS.C20H23N7OS.C19H23N7O2S.C18H21N7O2S.C18H19N7O2S.C18H21N7O2S/c1-2-18(29)27-11-14(12-27)9-22-20-19-17(7-8-30-19)25-21(26-20)24-15-10-23-28(13-15)16-5-3-4-6-16;1-2-17(28)26-10-13(11-26)8-21-19-18-16(6-7-29-18)24-20(25-19)23-14-9-22-27(12-14)15-4-3-5-15;1-3-16(27)25-10-13(11-25)8-20-18-17-15(4-7-29-17)23-19(24-18)22-14-9-21-26(12-14)5-6-28-2;1-3-15(26)24-8-12(9-24)6-19-17-16-14(4-5-28-16)22-18(23-17)21-13-7-20-25(10-13)11-27-2;1-3-15(27)24-8-12(9-24)6-19-17-16-14(4-5-28-16)22-18(23-17)21-13-7-20-25(10-13)11(2)26;1-2-15(27)24-9-12(10-24)7-19-17-16-14(3-6-28-16)22-18(23-17)21-13-8-20-25(11-13)4-5-26/h2,7-8,10,13-14,16H,1,3-6,9,11-12H2,(H2,22,24,25,26);2,6-7,9,12-13,15H,1,3-5,8,10-11H2,(H2,21,23,24,25);3-4,7,9,12-13H,1,5-6,8,10-11H2,2H3,(H2,20,22,23,24);3-5,7,10,12H,1,6,8-9,11H2,2H3,(H2,19,21,22,23);3-5,7,10,12H,1,6,8-9H2,2H3,(H2,19,21,22,23);2-3,6,8,11-12,26H,1,4-5,7,9-10H2,(H2,19,21,22,23) |
| InChIKey | FQPQCJPMAMLNRC-UHFFFAOYSA-N |
| XLogP | 15.87 |
| TPSA | 583.58 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 52 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 172 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2443.00 |
| LogP ≤ 5 | 15.87 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 52 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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