About (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one
(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 146364710) has the molecular formula C21H16F3N3O4S
and a molecular weight of 463.44 g/mol. Its IUPAC name is (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)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-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one |
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| PubChem CID | 146364710 |
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| Molecular Formula | C21H16F3N3O4S |
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| Molecular Weight | 463.44 g/mol |
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| Exact Mass | 463.08 |
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| IUPAC Name | (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)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\c2ccccc2C(F)(F)F)o1 |
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| InChI | InChI=1S/C21H16F3N3O4S/c1-11-8-9-15(31-11)18-16-17(25-20(26-18)32(3,29)30)14(27(2)19(16)28)10-12-6-4-5-7-13(12)21(22,23)24/h4-10H,1-3H3/b14-10- |
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| InChIKey | ZGVPEAKDHBJOKL-UVTDQMKNSA-N |
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| XLogP | 4.05 |
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| TPSA | 93.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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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 | 463.44 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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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-(trifluoromethyl)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-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one (CID 146364710) is (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one is Cc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2ccccc2C(F)(F)F)o1.
What is the InChIKey of (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is ZGVPEAKDHBJOKL-UVTDQMKNSA-N. The full InChI is InChI=1S/C21H16F3N3O4S/c1-11-8-9-15(31-11)18-16-17(25-20(26-18)32(3,29)30)14(27(2)19(16)28)10-12-6-4-5-7-13(12)21(22,23)24/h4-10H,1-3H3/b14-10-.
What are the key properties of (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one?
(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 463.44 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146364710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).