About 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416789) has the molecular formula C26H38N8O2
and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide |
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| PubChem CID | 89416789 |
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| Molecular Formula | C26H38N8O2 |
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| Molecular Weight | 494.64 g/mol |
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| Exact Mass | 494.31 |
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| IUPAC Name | 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide |
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| SMILES | [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(CCN3CCN(CCO)CC3)cc2)c1C(N)=O |
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| InChI | InChI=1S/C26H38N8O2/c27-19-22-23(24(28)36)25(31-26(30-22)34-10-3-1-2-4-11-34)29-21-7-5-20(6-8-21)9-12-32-13-15-33(16-14-32)17-18-35/h5-8,19,27,35H,1-4,9-18H2,(H2,28,36)(H,29,30,31)/b27-19+ |
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| InChIKey | NWQABPSTQALIAV-ZXVVBBHZSA-N |
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| XLogP | 1.85 |
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| TPSA | 134.70 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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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 | 494.64 |
| LogP ≤ 5 | 1.85 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416789) is 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(CCN3CCN(CCO)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is NWQABPSTQALIAV-ZXVVBBHZSA-N. The full InChI is InChI=1S/C26H38N8O2/c27-19-22-23(24(28)36)25(31-26(30-22)34-10-3-1-2-4-11-34)29-21-7-5-20(6-8-21)9-12-32-13-15-33(16-14-32)17-18-35/h5-8,19,27,35H,1-4,9-18H2,(H2,28,36)(H,29,30,31)/b27-19+.
What are the key properties of 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 1.85, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).