About 2-(azepan-1-yl)-4-[[4-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]cyclohexyl]amino]-6-methanimidoylpyrimidine-5-carboxamide
2-(azepan-1-yl)-4-[[4-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]cyclohexyl]amino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416776) has the molecular formula C27H42N8O
and a molecular weight of 494.69 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[[4-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]cyclohexyl]amino]-6-methanimidoylpyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-(azepan-1-yl)-4-[[4-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]cyclohexyl]amino]-6-methanimidoylpyrimidine-5-carboxamide |
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| PubChem CID | 89416776 |
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| Molecular Formula | C27H42N8O |
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| Molecular Weight | 494.69 g/mol |
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| Exact Mass | 494.35 |
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| IUPAC Name | 2-(azepan-1-yl)-4-[[4-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]cyclohexyl]amino]-6-methanimidoylpyrimidine-5-carboxamide |
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| SMILES | [H]/N=C/c1nc(N2CCCCCC2)nc(NC2CCC(CCN3CCC(CC#N)CC3)CC2)c1C(N)=O |
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| InChI | InChI=1S/C27H42N8O/c28-13-9-21-11-17-34(18-12-21)16-10-20-5-7-22(8-6-20)31-26-24(25(30)36)23(19-29)32-27(33-26)35-14-3-1-2-4-15-35/h19-22,29H,1-12,14-18H2,(H2,30,36)(H,31,32,33)/b29-19+ |
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| InChIKey | MKXSBIQZJOKWLD-VUTHCHCSSA-N |
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| XLogP | 3.94 |
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| TPSA | 135.02 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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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 | 494.69 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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-(cyanomethyl)piperidin-1-yl]ethyl]cyclohexyl]amino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-[[4-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]cyclohexyl]amino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416776) is 2-(azepan-1-yl)-4-[[4-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]cyclohexyl]amino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-[[4-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]cyclohexyl]amino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-[[4-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]cyclohexyl]amino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(NC2CCC(CCN3CCC(CC#N)CC3)CC2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[[4-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]cyclohexyl]amino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is MKXSBIQZJOKWLD-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H42N8O/c28-13-9-21-11-17-34(18-12-21)16-10-20-5-7-22(8-6-20)31-26-24(25(30)36)23(19-29)32-27(33-26)35-14-3-1-2-4-15-35/h19-22,29H,1-12,14-18H2,(H2,30,36)(H,31,32,33)/b29-19+.
What are the key properties of 2-(azepan-1-yl)-4-[[4-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]cyclohexyl]amino]-6-methanimidoylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-[[4-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]cyclohexyl]amino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 494.69 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[[4-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]cyclohexyl]amino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).