About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 58072958) has the molecular formula C27H27F3N6O2
and a molecular weight of 524.55 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone |
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| PubChem CID | 58072958 |
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| Molecular Formula | C27H27F3N6O2 |
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| Molecular Weight | 524.55 g/mol |
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| Exact Mass | 524.21 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C27H27F3N6O2/c1-3-22-20(8-5-18-6-10-24(31)32-16-18)25(34-17-33-22)19-7-9-21(23(15-19)38-27(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 | NMDJDBZAJUTOAY-UHFFFAOYSA-N |
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| XLogP | 3.76 |
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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 | 5 |
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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 | 524.55 |
| LogP ≤ 5 | 3.76 |
| 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-ethylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone (CID 58072958) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)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-ethylpiperazin-1-yl)methanone?
The InChIKey is NMDJDBZAJUTOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-3-22-20(8-5-18-6-10-24(31)32-16-18)25(34-17-33-22)19-7-9-21(23(15-19)38-27(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-(trifluoromethoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 524.55 g/mol, XLogP of 3.76, 5 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-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 58072958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).