About 2-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
2-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 71516560) has the molecular formula C27H31F4N7O
and a molecular weight of 545.59 g/mol. Its IUPAC name is 2-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide.
Molecular Properties
| Compound Name | 2-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide |
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| PubChem CID | 71516560 |
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| Molecular Formula | C27H31F4N7O |
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| Molecular Weight | 545.59 g/mol |
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| Exact Mass | 545.25 |
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| IUPAC Name | 2-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide |
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| SMILES | CN(C)CCNC(=O)C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 |
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| InChI | InChI=1S/C27H31F4N7O/c1-36(2)12-11-33-26(39)23(19-3-7-20(8-4-19)27(29,30)31)37-13-15-38(16-14-37)25-22(24(32)34-17-35-25)18-5-9-21(28)10-6-18/h3-10,17,23H,11-16H2,1-2H3,(H,33,39)(H2,32,34,35) |
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| InChIKey | BUFAZLRKDOFTLN-UHFFFAOYSA-N |
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| XLogP | 3.42 |
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| TPSA | 90.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 545.59 |
| LogP ≤ 5 | 3.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 71516560) is 2-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide is CN(C)CCNC(=O)C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BUFAZLRKDOFTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N7O/c1-36(2)12-11-33-26(39)23(19-3-7-20(8-4-19)27(29,30)31)37-13-15-38(16-14-37)25-22(24(32)34-17-35-25)18-5-9-21(28)10-6-18/h3-10,17,23H,11-16H2,1-2H3,(H,33,39)(H2,32,34,35).
What are the key properties of 2-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
2-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 545.59 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 71516560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).