About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 58072607) has the molecular formula C27H27F3N6O
and a molecular weight of 508.55 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone |
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| PubChem CID | 58072607 |
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| Molecular Formula | C27H27F3N6O |
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| Molecular Weight | 508.55 g/mol |
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| Exact Mass | 508.22 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(C(F)(F)F)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C27H27F3N6O/c1-3-23-21(8-5-18-6-10-24(31)32-16-18)25(34-17-33-23)19-7-9-20(22(15-19)27(28,29)30)26(37)36-13-11-35(4-2)12-14-36/h6-7,9-10,15-17H,3-4,11-14H2,1-2H3,(H2,31,32) |
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| InChIKey | LXIMBFWDAHAFNB-UHFFFAOYSA-N |
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| XLogP | 3.88 |
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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 | 508.55 |
| LogP ≤ 5 | 3.88 |
| 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-(trifluoromethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone (CID 58072607) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(C(F)(F)F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is LXIMBFWDAHAFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-3-23-21(8-5-18-6-10-24(31)32-16-18)25(34-17-33-23)19-7-9-20(22(15-19)27(28,29)30)26(37)36-13-11-35(4-2)12-14-36/h6-7,9-10,15-17H,3-4,11-14H2,1-2H3,(H2,31,32).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 508.55 g/mol, XLogP of 3.88, 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-(trifluoromethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 58072607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).