About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 53353957) has the molecular formula C30H33FN6O
and a molecular weight of 512.63 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone |
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| PubChem CID | 53353957 |
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| Molecular Formula | C30H33FN6O |
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| Molecular Weight | 512.63 g/mol |
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| Exact Mass | 512.27 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCCCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C30H33FN6O/c1-2-27-25(9-6-21-7-11-28(32)33-19-21)29(35-20-34-27)22-8-10-24(26(31)18-22)30(38)37-16-12-23(13-17-37)36-14-4-3-5-15-36/h7-8,10-11,18-20,23H,2-5,12-17H2,1H3,(H2,32,33) |
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| InChIKey | XWXQXQKJVLFVES-UHFFFAOYSA-N |
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| XLogP | 4.31 |
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| TPSA | 88.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.63 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 1 |
| 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-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 53353957) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCCCC4)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-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is XWXQXQKJVLFVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O/c1-2-27-25(9-6-21-7-11-28(32)33-19-21)29(35-20-34-27)22-8-10-24(26(31)18-22)30(38)37-16-12-23(13-17-37)36-14-4-3-5-15-36/h7-8,10-11,18-20,23H,2-5,12-17H2,1H3,(H2,32,33).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 512.63 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 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-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 53353957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).