About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone (PubChem CID 58073017) has the molecular formula C31H28FN5O2
and a molecular weight of 521.60 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone |
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| PubChem CID | 58073017 |
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| Molecular Formula | C31H28FN5O2 |
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| Molecular Weight | 521.60 g/mol |
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| Exact Mass | 521.22 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCC(O)(c4ccccc4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C31H28FN5O2/c1-2-27-25(11-8-21-9-13-28(33)34-19-21)29(36-20-35-27)22-10-12-24(26(32)18-22)30(38)37-16-14-31(39,15-17-37)23-6-4-3-5-7-23/h3-7,9-10,12-13,18-20,39H,2,14-17H2,1H3,(H2,33,34) |
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| InChIKey | XAFXNPKHQIFGNA-UHFFFAOYSA-N |
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| XLogP | 4.35 |
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| TPSA | 105.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.60 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone (CID 58073017) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC(O)(c4ccccc4)CC3)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-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone?
The InChIKey is XAFXNPKHQIFGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O2/c1-2-27-25(11-8-21-9-13-28(33)34-19-21)29(36-20-35-27)22-10-12-24(26(32)18-22)30(38)37-16-14-31(39,15-17-37)23-6-4-3-5-7-23/h3-7,9-10,12-13,18-20,39H,2,14-17H2,1H3,(H2,33,34).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone has a molecular weight of 521.60 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 58073017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).