About (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one
(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 146364711) has the molecular formula C21H16F3N3O5S
and a molecular weight of 479.44 g/mol. Its IUPAC name is (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one.
Molecular Properties
| Compound Name | (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one |
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| PubChem CID | 146364711 |
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| Molecular Formula | C21H16F3N3O5S |
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| Molecular Weight | 479.44 g/mol |
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| Exact Mass | 479.08 |
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| IUPAC Name | (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one |
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| SMILES | Cc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2ccccc2OC(F)(F)F)o1 |
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| InChI | InChI=1S/C21H16F3N3O5S/c1-11-8-9-15(31-11)18-16-17(25-20(26-18)33(3,29)30)13(27(2)19(16)28)10-12-6-4-5-7-14(12)32-21(22,23)24/h4-10H,1-3H3/b13-10- |
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| InChIKey | MTCWJZULTVJCGB-RAXLEYEMSA-N |
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| XLogP | 3.93 |
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| TPSA | 102.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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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 | 479.44 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one (CID 146364711) is (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one is Cc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2ccccc2OC(F)(F)F)o1.
What is the InChIKey of (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is MTCWJZULTVJCGB-RAXLEYEMSA-N. The full InChI is InChI=1S/C21H16F3N3O5S/c1-11-8-9-15(31-11)18-16-17(25-20(26-18)33(3,29)30)13(27(2)19(16)28)10-12-6-4-5-7-14(12)32-21(22,23)24/h4-10H,1-3H3/b13-10-.
What are the key properties of (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one?
(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 479.44 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146364711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).