About (7E)-2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one
(7E)-2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 146344788) has the molecular formula C20H14F4N4O2
and a molecular weight of 418.35 g/mol. Its IUPAC name is (7E)-2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one.
Molecular Properties
| Compound Name | (7E)-2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one |
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| PubChem CID | 146344788 |
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| Molecular Formula | C20H14F4N4O2 |
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| Molecular Weight | 418.35 g/mol |
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| Exact Mass | 418.11 |
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| IUPAC Name | (7E)-2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one |
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| SMILES | Cc1ccc(-c2nc(N)nc3c2C(=O)N(C)/C3=C/c2ccc(F)cc2C(F)(F)F)o1 |
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| InChI | InChI=1S/C20H14F4N4O2/c1-9-3-6-14(30-9)17-15-16(26-19(25)27-17)13(28(2)18(15)29)7-10-4-5-11(21)8-12(10)20(22,23)24/h3-8H,1-2H3,(H2,25,26,27)/b13-7+ |
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| InChIKey | UFLOXBJWGCADBL-NTUHNPAUSA-N |
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| XLogP | 4.37 |
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| TPSA | 85.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 418.35 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze (7E)-2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (7E)-2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of (7E)-2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one (CID 146344788) is (7E)-2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for (7E)-2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for (7E)-2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one is Cc1ccc(-c2nc(N)nc3c2C(=O)N(C)/C3=C/c2ccc(F)cc2C(F)(F)F)o1.
What is the InChIKey of (7E)-2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is UFLOXBJWGCADBL-NTUHNPAUSA-N. The full InChI is InChI=1S/C20H14F4N4O2/c1-9-3-6-14(30-9)17-15-16(26-19(25)27-17)13(28(2)18(15)29)7-10-4-5-11(21)8-12(10)20(22,23)24/h3-8H,1-2H3,(H2,25,26,27)/b13-7+.
What are the key properties of (7E)-2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one?
(7E)-2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 418.35 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146344788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).