About 4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide
4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide (PubChem CID 142449585) has the molecular formula C25H39N9O
and a molecular weight of 481.65 g/mol. Its IUPAC name is 4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide |
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| PubChem CID | 142449585 |
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| Molecular Formula | C25H39N9O |
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| Molecular Weight | 481.65 g/mol |
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| Exact Mass | 481.33 |
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| IUPAC Name | 4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide |
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| SMILES | [H]/N=C/c1nc(N2CCCCC2)nc(NC2CCN(CCN3CCC(CC#N)CC3)CC2)c1C(N)=O |
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| InChI | InChI=1S/C25H39N9O/c26-9-4-19-5-12-32(13-6-19)16-17-33-14-7-20(8-15-33)29-24-22(23(28)35)21(18-27)30-25(31-24)34-10-2-1-3-11-34/h18-20,27H,1-8,10-17H2,(H2,28,35)(H,29,30,31)/b27-18+ |
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| InChIKey | YIHFFHYYZSUMNE-OVVQPSECSA-N |
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| XLogP | 2.07 |
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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 | 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 | 481.65 |
| LogP ≤ 5 | 2.07 |
| 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 4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide (CID 142449585) is 4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCC2)nc(NC2CCN(CCN3CCC(CC#N)CC3)CC2)c1C(N)=O.
What is the InChIKey of 4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide?
The InChIKey is YIHFFHYYZSUMNE-OVVQPSECSA-N. The full InChI is InChI=1S/C25H39N9O/c26-9-4-19-5-12-32(13-6-19)16-17-33-14-7-20(8-15-33)29-24-22(23(28)35)21(18-27)30-25(31-24)34-10-2-1-3-11-34/h18-20,27H,1-8,10-17H2,(H2,28,35)(H,29,30,31)/b27-18+.
What are the key properties of 4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide?
4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide has a molecular weight of 481.65 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 142449585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).