About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone (PubChem CID 58072589) has the molecular formula C25H24FN5O2
and a molecular weight of 445.50 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone |
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| PubChem CID | 58072589 |
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| Molecular Formula | C25H24FN5O2 |
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| Molecular Weight | 445.50 g/mol |
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| Exact Mass | 445.19 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C25H24FN5O2/c1-2-22-20(8-5-16-6-10-23(27)28-13-16)24(30-15-29-22)17-7-9-19(21(26)12-17)25(33)31-11-3-4-18(32)14-31/h6-7,9-10,12-13,15,18,32H,2-4,11,14H2,1H3,(H2,27,28) |
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| InChIKey | UOWMWOHJZGHEOY-UHFFFAOYSA-N |
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| XLogP | 2.82 |
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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 | 3 |
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| Heavy Atoms | 33 |
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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 | 445.50 |
| LogP ≤ 5 | 2.82 |
| 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]-(3-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone (CID 58072589) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCCC(O)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-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone?
The InChIKey is UOWMWOHJZGHEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-2-22-20(8-5-16-6-10-23(27)28-13-16)24(30-15-29-22)17-7-9-19(21(26)12-17)25(33)31-11-3-4-18(32)14-31/h6-7,9-10,12-13,15,18,32H,2-4,11,14H2,1H3,(H2,27,28).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone has a molecular weight of 445.50 g/mol, XLogP of 2.82, 3 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]-(3-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 58072589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).