About 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416771) has the molecular formula C27H37N9O
and a molecular weight of 503.66 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide |
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| PubChem CID | 89416771 |
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| Molecular Formula | C27H37N9O |
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| Molecular Weight | 503.66 g/mol |
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| Exact Mass | 503.31 |
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| IUPAC Name | 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide |
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| SMILES | [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(CCN3CCN(CC)CC3)cc2)c1C(N)=O |
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| InChI | InChI=1S/C27H37N9O/c1-2-34-15-17-35(18-16-34)12-8-20-3-5-22(6-4-20)31-26-24(25(30)37)23(19-29)32-27(33-26)36-13-9-21(7-11-28)10-14-36/h3-6,19,21,29H,2,7-10,12-18H2,1H3,(H2,30,37)(H,31,32,33)/b29-19+ |
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| InChIKey | LOHLQMZDHKALKA-VUTHCHCSSA-N |
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| XLogP | 2.63 |
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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 | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.66 |
| LogP ≤ 5 | 2.63 |
| 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 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416771) is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(CCN3CCN(CC)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is LOHLQMZDHKALKA-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H37N9O/c1-2-34-15-17-35(18-16-34)12-8-20-3-5-22(6-4-20)31-26-24(25(30)37)23(19-29)32-27(33-26)36-13-9-21(7-11-28)10-14-36/h3-6,19,21,29H,2,7-10,12-18H2,1H3,(H2,30,37)(H,31,32,33)/b29-19+.
What are the key properties of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 503.66 g/mol, XLogP of 2.63, 10 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-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).