About 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 135220523) has the molecular formula C25H36N8O2
and a molecular weight of 480.62 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide |
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| PubChem CID | 135220523 |
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| Molecular Formula | C25H36N8O2 |
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| Molecular Weight | 480.62 g/mol |
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| Exact Mass | 480.30 |
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| IUPAC Name | 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide |
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| SMILES | [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCCN(CCO)CC3)cc2)c1C(N)=O |
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| InChI | InChI=1S/C25H36N8O2/c26-18-21-22(23(27)35)24(30-25(29-21)33-11-3-1-2-4-12-33)28-19-6-8-20(9-7-19)32-13-5-10-31(14-15-32)16-17-34/h6-9,18,26,34H,1-5,10-17H2,(H2,27,35)(H,28,29,30)/b26-18+ |
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| InChIKey | AWWHJARRDJHWHS-NLRVBDNBSA-N |
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| XLogP | 2.20 |
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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 | 8 |
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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 | 480.62 |
| LogP ≤ 5 | 2.20 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 135220523) is 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCCN(CCO)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is AWWHJARRDJHWHS-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H36N8O2/c26-18-21-22(23(27)35)24(30-25(29-21)33-11-3-1-2-4-12-33)28-19-6-8-20(9-7-19)32-13-5-10-31(14-15-32)16-17-34/h6-9,18,26,34H,1-5,10-17H2,(H2,27,35)(H,28,29,30)/b26-18+.
What are the key properties of 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 480.62 g/mol, XLogP of 2.20, 8 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-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 135220523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).