About 4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide
4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416820) has the molecular formula C26H30N10O2
and a molecular weight of 514.59 g/mol. Its IUPAC name is 4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide |
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| PubChem CID | 89416820 |
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| Molecular Formula | C26H30N10O2 |
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| Molecular Weight | 514.59 g/mol |
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| Exact Mass | 514.26 |
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| IUPAC Name | 4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide |
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| SMILES | [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(N3CCN(C(=O)CC#N)CC3)cc2)c1C(N)=O |
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| InChI | InChI=1S/C26H30N10O2/c27-9-5-18-7-11-36(12-8-18)26-32-21(17-29)23(24(30)38)25(33-26)31-19-1-3-20(4-2-19)34-13-15-35(16-14-34)22(37)6-10-28/h1-4,17-18,29H,5-8,11-16H2,(H2,30,38)(H,31,32,33)/b29-17+ |
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| InChIKey | JPEFOUIVDWFKTF-STBIYBPSSA-N |
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| XLogP | 2.01 |
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| TPSA | 179.12 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.59 |
| LogP ≤ 5 | 2.01 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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 4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416820) is 4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(N3CCN(C(=O)CC#N)CC3)cc2)c1C(N)=O.
What is the InChIKey of 4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is JPEFOUIVDWFKTF-STBIYBPSSA-N. The full InChI is InChI=1S/C26H30N10O2/c27-9-5-18-7-11-36(12-8-18)26-32-21(17-29)23(24(30)38)25(33-26)31-19-1-3-20(4-2-19)34-13-15-35(16-14-34)22(37)6-10-28/h1-4,17-18,29H,5-8,11-16H2,(H2,30,38)(H,31,32,33)/b29-17+.
What are the key properties of 4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide?
4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).