About 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416759) has the molecular formula C25H33N9O
and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide |
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| PubChem CID | 89416759 |
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| Molecular Formula | C25H33N9O |
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| Molecular Weight | 475.60 g/mol |
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| Exact Mass | 475.28 |
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| IUPAC Name | 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide |
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| SMILES | [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(N3CCN(CC)CC3)cc2)c1C(N)=O |
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| InChI | InChI=1S/C25H33N9O/c1-2-32-13-15-33(16-14-32)20-5-3-19(4-6-20)29-24-22(23(28)35)21(17-27)30-25(31-24)34-11-8-18(7-10-26)9-12-34/h3-6,17-18,27H,2,7-9,11-16H2,1H3,(H2,28,35)(H,29,30,31)/b27-17+ |
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| InChIKey | VSJNCJFJORMKKU-WPWMEQJKSA-N |
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| XLogP | 2.59 |
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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 | 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 | 475.60 |
| LogP ≤ 5 | 2.59 |
| H-Bond Donors ≤ 5 | 3 |
| 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-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416759) is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(N3CCN(CC)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is VSJNCJFJORMKKU-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H33N9O/c1-2-32-13-15-33(16-14-32)20-5-3-19(4-6-20)29-24-22(23(28)35)21(17-27)30-25(31-24)34-11-8-18(7-10-26)9-12-34/h3-6,17-18,27H,2,7-9,11-16H2,1H3,(H2,28,35)(H,29,30,31)/b27-17+.
What are the key properties of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 475.60 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).