1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;1-(2-hydroxyethyl)-4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one;4-(5-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)morpholine;N-(oxolan-2-ylmethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-one;1-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3-carbonitrile
C116H107N29O5S6 — CID 159119144
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;1-(2-hydroxyethyl)-4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one;4-(5-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)morpholine;N-(oxolan-2-ylmethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-one;1-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3-carbonitrile
SMILESCCN(CC)CCC(C)Nc1nc(-c2ccccn2)nc2sccc12.Cc1csc2nc(-c3ccccn3)nc(N3CCOCC3)c12.N#Cc1ncn(-c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)n1.O=C1CCCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)C1.O=C1CN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CCN1CCO.c1ccc(-c2nc(NCC3CCCO3)c3ccsc3n2)nc1
InChIInChI=1S/C23H21N5O2S.C22H18N4OS.C20H11N7S.C19H25N5S.2C16H16N4OS/c29-13-12-27-10-11-28(14-19(27)30)22-20-17(16-6-2-1-3-7-16)15-31-23(20)26-21(25-22)18-8-4-5-9-24-18;27-16-9-6-12-26(13-16)21-19-17(15-7-2-1-3-8-15)14-28-22(19)25-20(24-21)18-10-4-5-11-23-18;21-11-17-23-12-27(26-17)19-14-10-16(13-6-2-1-3-7-13)28-20(14)25-18(24-19)15-8-4-5-9-22-15;1-4-24(5-2)12-9-14(3)21-17-15-10-13-25-19(15)23-18(22-17)16-8-6-7-11-20-16;1-11-10-22-16-13(11)15(20-6-8-21-9-7-20)18-14(19-16)12-4-2-3-5-17-12;1-2-7-17-13(5-1)15-19-14(12-6-9-22-16(12)20-15)18-10-11-4-3-8-21-11/h1-9,15,29H,10-14H2;1-5,7-8,10-11,14H,6,9,12-13H2;1-10,12H;6-8,10-11,13-14H,4-5,9,12H2,1-3H3,(H,21,22,23);2-5,10H,6-9H2,1H3;1-2,5-7,9,11H,3-4,8,10H2,(H,18,19,20)
InChIKeyKFLSSEWQNLWALP-UHFFFAOYSA-N
MW2179.73 g/mol
LogP22.05
Rot. Bonds25
About 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;1-(2-hydroxyethyl)-4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one;4-(5-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)morpholine;N-(oxolan-2-ylmethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-one;1-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3-carbonitrile
1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;1-(2-hydroxyethyl)-4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one;4-(5-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)morpholine;N-(oxolan-2-ylmethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-one;1-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3-carbonitrile (PubChem CID 159119144) has the molecular formula C116H107N29O5S6 and a molecular weight of 2179.73 g/mol. Its IUPAC name is 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;1-(2-hydroxyethyl)-4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one;4-(5-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)morpholine;N-(oxolan-2-ylmethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-one;1-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3-carbonitrile.
Molecular Properties
| Compound Name | 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;1-(2-hydroxyethyl)-4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one;4-(5-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)morpholine;N-(oxolan-2-ylmethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-one;1-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3-carbonitrile |
|---|---|
| PubChem CID | 159119144 |
| Molecular Formula | C116H107N29O5S6 |
| Molecular Weight | 2179.73 g/mol |
| Exact Mass | 2177.73 |
| IUPAC Name | 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;1-(2-hydroxyethyl)-4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one;4-(5-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)morpholine;N-(oxolan-2-ylmethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-one;1-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3-carbonitrile |
| SMILES | CCN(CC)CCC(C)Nc1nc(-c2ccccn2)nc2sccc12.Cc1csc2nc(-c3ccccn3)nc(N3CCOCC3)c12.N#Cc1ncn(-c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)n1.O=C1CCCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)C1.O=C1CN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CCN1CCO.c1ccc(-c2nc(NCC3CCCO3)c3ccsc3n2)nc1 |
| InChI | InChI=1S/C23H21N5O2S.C22H18N4OS.C20H11N7S.C19H25N5S.2C16H16N4OS/c29-13-12-27-10-11-28(14-19(27)30)22-20-17(16-6-2-1-3-7-16)15-31-23(20)26-21(25-22)18-8-4-5-9-24-18;27-16-9-6-12-26(13-16)21-19-17(15-7-2-1-3-8-15)14-28-22(19)25-20(24-21)18-10-4-5-11-23-18;21-11-17-23-12-27(26-17)19-14-10-16(13-6-2-1-3-7-13)28-20(14)25-18(24-19)15-8-4-5-9-22-15;1-4-24(5-2)12-9-14(3)21-17-15-10-13-25-19(15)23-18(22-17)16-8-6-7-11-20-16;1-11-10-22-16-13(11)15(20-6-8-21-9-7-20)18-14(19-16)12-4-2-3-5-17-12;1-2-7-17-13(5-1)15-19-14(12-6-9-22-16(12)20-15)18-10-11-4-3-8-21-11/h1-9,15,29H,10-14H2;1-5,7-8,10-11,14H,6,9,12-13H2;1-10,12H;6-8,10-11,13-14H,4-5,9,12H2,1-3H3,(H,21,22,23);2-5,10H,6-9H2,1H3;1-2,5-7,9,11H,3-4,8,10H2,(H,18,19,20) |
| InChIKey | KFLSSEWQNLWALP-UHFFFAOYSA-N |
| XLogP | 22.05 |
| TPSA | 399.61 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 156 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2179.73 |
| LogP ≤ 5 | 22.05 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 39 |
Frequently Asked Questions
What is the IUPAC name of 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;1-(2-hydroxyethyl)-4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one;4-(5-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)morpholine;N-(oxolan-2-ylmethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-one;1-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;1-(2-hydroxyethyl)-4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one;4-(5-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)morpholine;N-(oxolan-2-ylmethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-one;1-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3-carbonitrile (CID 159119144) is 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;1-(2-hydroxyethyl)-4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one;4-(5-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)morpholine;N-(oxolan-2-ylmethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-one;1-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;1-(2-hydroxyethyl)-4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one;4-(5-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)morpholine;N-(oxolan-2-ylmethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-one;1-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;1-(2-hydroxyethyl)-4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one;4-(5-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)morpholine;N-(oxolan-2-ylmethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-one;1-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3-carbonitrile is CCN(CC)CCC(C)Nc1nc(-c2ccccn2)nc2sccc12.Cc1csc2nc(-c3ccccn3)nc(N3CCOCC3)c12.N#Cc1ncn(-c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)n1.O=C1CCCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)C1.O=C1CN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CCN1CCO.c1ccc(-c2nc(NCC3CCCO3)c3ccsc3n2)nc1.
What is the InChIKey of 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;1-(2-hydroxyethyl)-4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one;4-(5-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)morpholine;N-(oxolan-2-ylmethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-one;1-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is KFLSSEWQNLWALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S.C22H18N4OS.C20H11N7S.C19H25N5S.2C16H16N4OS/c29-13-12-27-10-11-28(14-19(27)30)22-20-17(16-6-2-1-3-7-16)15-31-23(20)26-21(25-22)18-8-4-5-9-24-18;27-16-9-6-12-26(13-16)21-19-17(15-7-2-1-3-8-15)14-28-22(19)25-20(24-21)18-10-4-5-11-23-18;21-11-17-23-12-27(26-17)19-14-10-16(13-6-2-1-3-7-13)28-20(14)25-18(24-19)15-8-4-5-9-22-15;1-4-24(5-2)12-9-14(3)21-17-15-10-13-25-19(15)23-18(22-17)16-8-6-7-11-20-16;1-11-10-22-16-13(11)15(20-6-8-21-9-7-20)18-14(19-16)12-4-2-3-5-17-12;1-2-7-17-13(5-1)15-19-14(12-6-9-22-16(12)20-15)18-10-11-4-3-8-21-11/h1-9,15,29H,10-14H2;1-5,7-8,10-11,14H,6,9,12-13H2;1-10,12H;6-8,10-11,13-14H,4-5,9,12H2,1-3H3,(H,21,22,23);2-5,10H,6-9H2,1H3;1-2,5-7,9,11H,3-4,8,10H2,(H,18,19,20).
What are the key properties of 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;1-(2-hydroxyethyl)-4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one;4-(5-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)morpholine;N-(oxolan-2-ylmethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-one;1-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3-carbonitrile?
1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;1-(2-hydroxyethyl)-4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one;4-(5-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)morpholine;N-(oxolan-2-ylmethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-one;1-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 2179.73 g/mol, XLogP of 22.05, 25 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;1-(2-hydroxyethyl)-4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one;4-(5-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)morpholine;N-(oxolan-2-ylmethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-one;1-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 159119144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159119144 — identifiers, structure, computed properties (public domain)
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