About 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 44517649) has the molecular formula C29H25F3N8O
and a molecular weight of 558.57 g/mol. Its IUPAC name is 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide |
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| PubChem CID | 44517649 |
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| Molecular Formula | C29H25F3N8O |
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| Molecular Weight | 558.57 g/mol |
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| Exact Mass | 558.21 |
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| IUPAC Name | 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide |
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| SMILES | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/n4cnc5c(NC6CC6)ncnc54)c3)cc(C(F)(F)F)c2)cn1 |
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| InChI | InChI=1S/C29H25F3N8O/c1-17-3-4-20(9-19(17)7-8-39-16-36-25-26(37-22-5-6-22)33-14-34-27(25)39)28(41)38-23-10-21(29(30,31)32)11-24(12-23)40-13-18(2)35-15-40/h3-4,7-16,22H,5-6H2,1-2H3,(H,38,41)(H,33,34,37)/b8-7+ |
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| InChIKey | XQBYDVRVYRYLCH-BQYQJAHWSA-N |
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| XLogP | 6.10 |
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| TPSA | 102.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.57 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 44517649) is 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/n4cnc5c(NC6CC6)ncnc54)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XQBYDVRVYRYLCH-BQYQJAHWSA-N. The full InChI is InChI=1S/C29H25F3N8O/c1-17-3-4-20(9-19(17)7-8-39-16-36-25-26(37-22-5-6-22)33-14-34-27(25)39)28(41)38-23-10-21(29(30,31)32)11-24(12-23)40-13-18(2)35-15-40/h3-4,7-16,22H,5-6H2,1-2H3,(H,38,41)(H,33,34,37)/b8-7+.
What are the key properties of 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 558.57 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44517649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).