About 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide (PubChem CID 58073053) has the molecular formula C31H36FN7O
and a molecular weight of 541.68 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide.
Molecular Properties
| Compound Name | 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide |
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| PubChem CID | 58073053 |
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| Molecular Formula | C31H36FN7O |
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| Molecular Weight | 541.68 g/mol |
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| Exact Mass | 541.30 |
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| IUPAC Name | 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)NC3CCCN(C4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C31H36FN7O/c1-3-28-26(9-6-21-7-11-29(33)34-18-21)30(36-20-35-28)22-8-10-25(27(32)17-22)31(40)37-23-5-4-14-39(19-23)24-12-15-38(2)16-13-24/h7-8,10-11,17-18,20,23-24H,3-5,12-16,19H2,1-2H3,(H2,33,34)(H,37,40) |
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| InChIKey | UESPRRZMRKHHKI-UHFFFAOYSA-N |
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| XLogP | 3.51 |
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| TPSA | 100.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.68 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide?
The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide (CID 58073053) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide.
What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide?
The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide is CCc1ncnc(-c2ccc(C(=O)NC3CCCN(C4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide?
The InChIKey is UESPRRZMRKHHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O/c1-3-28-26(9-6-21-7-11-29(33)34-18-21)30(36-20-35-28)22-8-10-25(27(32)17-22)31(40)37-23-5-4-14-39(19-23)24-12-15-38(2)16-13-24/h7-8,10-11,17-18,20,23-24H,3-5,12-16,19H2,1-2H3,(H2,33,34)(H,37,40).
What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide?
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide has a molecular weight of 541.68 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide is sourced from PubChem (CID 58073053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).