About 2-(azepan-1-yl)-4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoylpyrimidine-5-carboxamide
2-(azepan-1-yl)-4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89417028) has the molecular formula C26H41N9O
and a molecular weight of 495.68 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoylpyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-(azepan-1-yl)-4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoylpyrimidine-5-carboxamide |
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| PubChem CID | 89417028 |
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| Molecular Formula | C26H41N9O |
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| Molecular Weight | 495.68 g/mol |
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| Exact Mass | 495.34 |
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| IUPAC Name | 2-(azepan-1-yl)-4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoylpyrimidine-5-carboxamide |
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| SMILES | [H]/N=C/c1nc(N2CCCCCC2)nc(NC2CCN(CCN3CCC(CC#N)CC3)CC2)c1C(N)=O |
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| InChI | InChI=1S/C26H41N9O/c27-10-5-20-6-13-33(14-7-20)17-18-34-15-8-21(9-16-34)30-25-23(24(29)36)22(19-28)31-26(32-25)35-11-3-1-2-4-12-35/h19-21,28H,1-9,11-18H2,(H2,29,36)(H,30,31,32)/b28-19+ |
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| InChIKey | POSPGJWUEZLJAB-TURZUDJPSA-N |
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| XLogP | 2.46 |
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| TPSA | 138.26 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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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 | 495.68 |
| LogP ≤ 5 | 2.46 |
| H-Bond Donors ≤ 5 | 3 |
| 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-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89417028) is 2-(azepan-1-yl)-4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(NC2CCN(CCN3CCC(CC#N)CC3)CC2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is POSPGJWUEZLJAB-TURZUDJPSA-N. The full InChI is InChI=1S/C26H41N9O/c27-10-5-20-6-13-33(14-7-20)17-18-34-15-8-21(9-16-34)30-25-23(24(29)36)22(19-28)31-26(32-25)35-11-3-1-2-4-12-35/h19-21,28H,1-9,11-18H2,(H2,29,36)(H,30,31,32)/b28-19+.
What are the key properties of 2-(azepan-1-yl)-4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 495.68 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89417028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).