1-cyclopropyl-3-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-one;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methanol;2-[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-1-morpholin-4-ylethanone;2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
C121H119N25O6S5 — CID 159066905
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-cyclopropyl-3-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-one;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methanol;2-[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-1-morpholin-4-ylethanone;2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESCCN(CC)C(=O)CN1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1.CN(CC(=O)N1CCOCC1)c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12.CN(CO)c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12.O=C(CN1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1)N1CCCCC1.O=C(CNc1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12)CC1CC1
InChIInChI=1S/C28H30N6OS.C27H30N6OS.C24H23N5O2S.C23H20N4OS.C19H16N4OS/c35-24(33-13-7-2-8-14-33)19-32-15-17-34(18-16-32)27-25-22(21-9-3-1-4-10-21)20-36-28(25)31-26(30-27)23-11-5-6-12-29-23;1-3-32(4-2)23(34)18-31-14-16-33(17-15-31)26-24-21(20-10-6-5-7-11-20)19-35-27(24)30-25(29-26)22-12-8-9-13-28-22;1-28(15-20(30)29-11-13-31-14-12-29)23-21-18(17-7-3-2-4-8-17)16-32-24(21)27-22(26-23)19-9-5-6-10-25-19;28-17(12-15-9-10-15)13-25-22-20-18(16-6-2-1-3-7-16)14-29-23(20)27-21(26-22)19-8-4-5-11-24-19;1-23(12-24)18-16-14(13-7-3-2-4-8-13)11-25-19(16)22-17(21-18)15-9-5-6-10-20-15/h1,3-6,9-12,20H,2,7-8,13-19H2;5-13,19H,3-4,14-18H2,1-2H3;2-10,16H,11-15H2,1H3;1-8,11,14-15H,9-10,12-13H2,(H,25,26,27);2-11,24H,12H2,1H3
InChIKeyJZDZUJBZOHRWNZ-UHFFFAOYSA-N
MW2179.79 g/mol
LogP21.69
Rot. Bonds28
About 1-cyclopropyl-3-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-one;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methanol;2-[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-1-morpholin-4-ylethanone;2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
1-cyclopropyl-3-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-one;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methanol;2-[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-1-morpholin-4-ylethanone;2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 159066905) has the molecular formula C121H119N25O6S5 and a molecular weight of 2179.79 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-one;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methanol;2-[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-1-morpholin-4-ylethanone;2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone.
Molecular Properties
| Compound Name | 1-cyclopropyl-3-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-one;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methanol;2-[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-1-morpholin-4-ylethanone;2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone |
|---|---|
| PubChem CID | 159066905 |
| Molecular Formula | C121H119N25O6S5 |
| Molecular Weight | 2179.79 g/mol |
| Exact Mass | 2177.84 |
| IUPAC Name | 1-cyclopropyl-3-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-one;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methanol;2-[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-1-morpholin-4-ylethanone;2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone |
| SMILES | CCN(CC)C(=O)CN1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1.CN(CC(=O)N1CCOCC1)c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12.CN(CO)c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12.O=C(CN1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1)N1CCCCC1.O=C(CNc1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12)CC1CC1 |
| InChI | InChI=1S/C28H30N6OS.C27H30N6OS.C24H23N5O2S.C23H20N4OS.C19H16N4OS/c35-24(33-13-7-2-8-14-33)19-32-15-17-34(18-16-32)27-25-22(21-9-3-1-4-10-21)20-36-28(25)31-26(30-27)23-11-5-6-12-29-23;1-3-32(4-2)23(34)18-31-14-16-33(17-15-31)26-24-21(20-10-6-5-7-11-20)19-35-27(24)30-25(29-26)22-12-8-9-13-28-22;1-28(15-20(30)29-11-13-31-14-12-29)23-21-18(17-7-3-2-4-8-17)16-32-24(21)27-22(26-23)19-9-5-6-10-25-19;28-17(12-15-9-10-15)13-25-22-20-18(16-6-2-1-3-7-16)14-29-23(20)27-21(26-22)19-8-4-5-11-24-19;1-23(12-24)18-16-14(13-7-3-2-4-8-13)11-25-19(16)22-17(21-18)15-9-5-6-10-20-15/h1,3-6,9-12,20H,2,7-8,13-19H2;5-13,19H,3-4,14-18H2,1-2H3;2-10,16H,11-15H2,1H3;1-8,11,14-15H,9-10,12-13H2,(H,25,26,27);2-11,24H,12H2,1H3 |
| InChIKey | JZDZUJBZOHRWNZ-UHFFFAOYSA-N |
| XLogP | 21.69 |
| TPSA | 332.28 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 157 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2179.79 |
| LogP ≤ 5 | 21.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 33 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-cyclopropyl-3-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-one;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methanol;2-[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-1-morpholin-4-ylethanone;2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 1-cyclopropyl-3-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-one;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methanol;2-[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-1-morpholin-4-ylethanone;2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone (CID 159066905) is 1-cyclopropyl-3-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-one;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methanol;2-[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-1-morpholin-4-ylethanone;2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 1-cyclopropyl-3-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-one;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methanol;2-[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-1-morpholin-4-ylethanone;2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 1-cyclopropyl-3-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-one;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methanol;2-[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-1-morpholin-4-ylethanone;2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone is CCN(CC)C(=O)CN1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1.CN(CC(=O)N1CCOCC1)c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12.CN(CO)c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12.O=C(CN1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1)N1CCCCC1.O=C(CNc1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12)CC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-one;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methanol;2-[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-1-morpholin-4-ylethanone;2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is JZDZUJBZOHRWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6OS.C27H30N6OS.C24H23N5O2S.C23H20N4OS.C19H16N4OS/c35-24(33-13-7-2-8-14-33)19-32-15-17-34(18-16-32)27-25-22(21-9-3-1-4-10-21)20-36-28(25)31-26(30-27)23-11-5-6-12-29-23;1-3-32(4-2)23(34)18-31-14-16-33(17-15-31)26-24-21(20-10-6-5-7-11-20)19-35-27(24)30-25(29-26)22-12-8-9-13-28-22;1-28(15-20(30)29-11-13-31-14-12-29)23-21-18(17-7-3-2-4-8-17)16-32-24(21)27-22(26-23)19-9-5-6-10-25-19;28-17(12-15-9-10-15)13-25-22-20-18(16-6-2-1-3-7-16)14-29-23(20)27-21(26-22)19-8-4-5-11-24-19;1-23(12-24)18-16-14(13-7-3-2-4-8-13)11-25-19(16)22-17(21-18)15-9-5-6-10-20-15/h1,3-6,9-12,20H,2,7-8,13-19H2;5-13,19H,3-4,14-18H2,1-2H3;2-10,16H,11-15H2,1H3;1-8,11,14-15H,9-10,12-13H2,(H,25,26,27);2-11,24H,12H2,1H3.
What are the key properties of 1-cyclopropyl-3-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-one;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methanol;2-[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-1-morpholin-4-ylethanone;2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone?
1-cyclopropyl-3-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-one;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methanol;2-[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-1-morpholin-4-ylethanone;2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 2179.79 g/mol, XLogP of 21.69, 28 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-one;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methanol;2-[methyl-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-1-morpholin-4-ylethanone;2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 159066905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159066905 — identifiers, structure, computed properties (public domain)
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