C132H153N49O9S7 — CID 158026105
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-[(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-[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-methylpyrazol-4-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 158026105) has the molecular formula C132H153N49O9S7 and a molecular weight of 2794.48 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-[(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-[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-methylpyrazol-4-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-[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-[(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-[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-methylpyrazol-4-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 | 158026105 |
| Molecular Formula | C132H153N49O9S7 |
| Molecular Weight | 2794.48 g/mol |
| Exact Mass | 2792.11 |
| 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-[(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-[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-methylpyrazol-4-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(Nc3cnn(C(C)=O)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(C)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(CCOC)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 |
| InChI | InChI=1S/C21H25N7OS.C20H23N7OS.C19H23N7O2S.C19H23N7OS.C18H19N7O2S.C18H21N7OS.C17H19N7OS/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)25-10-13(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;1-4-16(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(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;1-3-15(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;1-3-14(25)24-8-11(9-24)6-18-16-15-13(4-5-26-15)21-17(22-16)20-12-7-19-23(2)10-12/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);3-4,7,9,12-13H,1,5-6,8,10-11H2,2H3,(H2,20,22,23,24);4,6,8-9,11-13H,1,5,7,10H2,2-3H3,(H2,21,22,23,24);3-5,7,10,12H,1,6,8-9H2,2H3,(H2,19,21,22,23);3,6,8-9,11-12H,1,4-5,7,10H2,2H3,(H2,20,21,22,23);3-5,7,10-11H,1,6,8-9H2,2H3,(H2,18,20,21,22)/t14-;13-;;13-;;12-;/m11.1.1./s1 |
| InChIKey | FGPWJZZFHNIWQE-DGIAEPAOSA-N |
| XLogP | 20.67 |
| TPSA | 642.09 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 58 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 197 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2794.48 |
| LogP ≤ 5 | 20.67 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 58 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|