About 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide (PubChem CID 71513649) has the molecular formula C25H26FN7OS
and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide.
Molecular Properties
| Compound Name | 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide |
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| PubChem CID | 71513649 |
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| Molecular Formula | C25H26FN7OS |
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| Molecular Weight | 491.60 g/mol |
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| Exact Mass | 491.19 |
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| IUPAC Name | 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide |
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| SMILES | CN(C)c1ccc(NC(=O)N2CCN(c3nc(N)nc4scc(-c5ccc(F)cc5)c34)CC2)cc1 |
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| InChI | InChI=1S/C25H26FN7OS/c1-31(2)19-9-7-18(8-10-19)28-25(34)33-13-11-32(12-14-33)22-21-20(16-3-5-17(26)6-4-16)15-35-23(21)30-24(27)29-22/h3-10,15H,11-14H2,1-2H3,(H,28,34)(H2,27,29,30) |
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| InChIKey | HPDODXNAAMCVFD-UHFFFAOYSA-N |
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| XLogP | 4.50 |
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| TPSA | 90.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 491.60 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide (CID 71513649) is 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide is CN(C)c1ccc(NC(=O)N2CCN(c3nc(N)nc4scc(-c5ccc(F)cc5)c34)CC2)cc1.
What is the InChIKey of 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide?
The InChIKey is HPDODXNAAMCVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7OS/c1-31(2)19-9-7-18(8-10-19)28-25(34)33-13-11-32(12-14-33)22-21-20(16-3-5-17(26)6-4-16)15-35-23(21)30-24(27)29-22/h3-10,15H,11-14H2,1-2H3,(H,28,34)(H2,27,29,30).
What are the key properties of 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide?
4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide has a molecular weight of 491.60 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 71513649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).