About 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416760) has the molecular formula C25H33N9O2
and a molecular weight of 491.60 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide |
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| PubChem CID | 89416760 |
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| Molecular Formula | C25H33N9O2 |
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| Molecular Weight | 491.60 g/mol |
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| Exact Mass | 491.28 |
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| IUPAC Name | 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide |
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| SMILES | [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(N3CCN(CCO)CC3)cc2)c1C(N)=O |
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| InChI | InChI=1S/C25H33N9O2/c26-8-5-18-6-9-34(10-7-18)25-30-21(17-27)22(23(28)36)24(31-25)29-19-1-3-20(4-2-19)33-13-11-32(12-14-33)15-16-35/h1-4,17-18,27,35H,5-7,9-16H2,(H2,28,36)(H,29,30,31)/b27-17+ |
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| InChIKey | RPNJGIWHDNPALO-WPWMEQJKSA-N |
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| XLogP | 1.56 |
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| TPSA | 158.49 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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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 | 491.60 |
| LogP ≤ 5 | 1.56 |
| H-Bond Donors ≤ 5 | 4 |
| 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 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416760) is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(N3CCN(CCO)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is RPNJGIWHDNPALO-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H33N9O2/c26-8-5-18-6-9-34(10-7-18)25-30-21(17-27)22(23(28)36)24(31-25)29-19-1-3-20(4-2-19)33-13-11-32(12-14-33)15-16-35/h1-4,17-18,27,35H,5-7,9-16H2,(H2,28,36)(H,29,30,31)/b27-17+.
What are the key properties of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 491.60 g/mol, XLogP of 1.56, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).