About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(3-hydroxypiperidin-1-yl)methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(3-hydroxypiperidin-1-yl)methanone (PubChem CID 58072612) has the molecular formula C26H27N5O3
and a molecular weight of 457.53 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(3-hydroxypiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(3-hydroxypiperidin-1-yl)methanone |
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| PubChem CID | 58072612 |
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| Molecular Formula | C26H27N5O3 |
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| Molecular Weight | 457.53 g/mol |
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| Exact Mass | 457.21 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(3-hydroxypiperidin-1-yl)methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCCC(O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C26H27N5O3/c1-3-22-20(9-6-17-7-11-24(27)28-14-17)25(30-16-29-22)18-8-10-21(23(13-18)34-2)26(33)31-12-4-5-19(32)15-31/h7-8,10-11,13-14,16,19,32H,3-5,12,15H2,1-2H3,(H2,27,28) |
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| InChIKey | DMORTDOQIKPDPU-UHFFFAOYSA-N |
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| XLogP | 2.69 |
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| TPSA | 114.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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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 | 457.53 |
| LogP ≤ 5 | 2.69 |
| 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-methoxyphenyl]-(3-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(3-hydroxypiperidin-1-yl)methanone (CID 58072612) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(3-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(3-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(3-hydroxypiperidin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCCC(O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(3-hydroxypiperidin-1-yl)methanone?
The InChIKey is DMORTDOQIKPDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-3-22-20(9-6-17-7-11-24(27)28-14-17)25(30-16-29-22)18-8-10-21(23(13-18)34-2)26(33)31-12-4-5-19(32)15-31/h7-8,10-11,13-14,16,19,32H,3-5,12,15H2,1-2H3,(H2,27,28).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(3-hydroxypiperidin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(3-hydroxypiperidin-1-yl)methanone has a molecular weight of 457.53 g/mol, XLogP of 2.69, 4 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-methoxyphenyl]-(3-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 58072612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).