About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 58072614) has the molecular formula C26H25F3N6O2
and a molecular weight of 510.52 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 58072614 |
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| Molecular Formula | C26H25F3N6O2 |
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| Molecular Weight | 510.52 g/mol |
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| Exact Mass | 510.20 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCN(C)CC3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C26H25F3N6O2/c1-3-21-19(7-4-17-5-9-23(30)31-15-17)24(33-16-32-21)18-6-8-20(22(14-18)37-26(27,28)29)25(36)35-12-10-34(2)11-13-35/h5-6,8-9,14-16H,3,10-13H2,1-2H3,(H2,30,31) |
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| InChIKey | VKXNDXBNSBBHDD-UHFFFAOYSA-N |
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| XLogP | 3.37 |
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| TPSA | 97.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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 | 510.52 |
| LogP ≤ 5 | 3.37 |
| H-Bond Donors ≤ 5 | 1 |
| 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-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone (CID 58072614) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C)CC3)c(OC(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-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VKXNDXBNSBBHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-3-21-19(7-4-17-5-9-23(30)31-15-17)24(33-16-32-21)18-6-8-20(22(14-18)37-26(27,28)29)25(36)35-12-10-34(2)11-13-35/h5-6,8-9,14-16H,3,10-13H2,1-2H3,(H2,30,31).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 510.52 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 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-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 58072614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).