About 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139389800) has the molecular formula C21H22FN7O2S
and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.
Molecular Properties
| Compound Name | 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one |
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| PubChem CID | 139389800 |
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| Molecular Formula | C21H22FN7O2S |
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| Molecular Weight | 455.52 g/mol |
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| Exact Mass | 455.15 |
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| IUPAC Name | 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one |
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| SMILES | CC(C)n1c(=O)c2cnc(Nc3ccc(F)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1 |
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| InChI | InChI=1S/C21H22FN7O2S/c1-13(2)28-20(30)16-12-23-21(24-15-10-8-14(22)9-11-15)26-19(16)29(28)18-7-5-6-17(25-18)27-32(3,4)31/h5-13H,1-4H3,(H,23,24,26) |
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| InChIKey | ZVQZFYVTPVHTQA-UHFFFAOYSA-N |
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| XLogP | 3.80 |
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| TPSA | 107.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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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 | 455.52 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 139389800) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc(F)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1.
What is the InChIKey of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is ZVQZFYVTPVHTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2S/c1-13(2)28-20(30)16-12-23-21(24-15-10-8-14(22)9-11-15)26-19(16)29(28)18-7-5-6-17(25-18)27-32(3,4)31/h5-13H,1-4H3,(H,23,24,26).
What are the key properties of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 455.52 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139389800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).