About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone (PubChem CID 53354150) has the molecular formula C28H28F2N6O
and a molecular weight of 502.57 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone |
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| PubChem CID | 53354150 |
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| Molecular Formula | C28H28F2N6O |
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| Molecular Weight | 502.57 g/mol |
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| Exact Mass | 502.23 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone |
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| SMILES | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C28H28F2N6O/c1-2-24-21(8-6-18-7-9-25(31)32-16-18)27(34-17-33-24)19-14-22(29)26(23(30)15-19)28(37)36-12-10-35(11-13-36)20-4-3-5-20/h7,9,14-17,20H,2-5,10-13H2,1H3,(H2,31,32) |
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| InChIKey | FDKPZFVLRXGWLQ-UHFFFAOYSA-N |
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| XLogP | 3.67 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.57 |
| LogP ≤ 5 | 3.67 |
| 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]-2,6-difluorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone (CID 53354150) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)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]-2,6-difluorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone?
The InChIKey is FDKPZFVLRXGWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O/c1-2-24-21(8-6-18-7-9-25(31)32-16-18)27(34-17-33-24)19-14-22(29)26(23(30)15-19)28(37)36-12-10-35(11-13-36)20-4-3-5-20/h7,9,14-17,20H,2-5,10-13H2,1H3,(H2,31,32).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone has a molecular weight of 502.57 g/mol, XLogP of 3.67, 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]-2,6-difluorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone is sourced from PubChem (CID 53354150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).