About 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[2-(furan-3-yl)-1-methylpiperidin-4-yl]-N-methylbenzenesulfonamide
4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[2-(furan-3-yl)-1-methylpiperidin-4-yl]-N-methylbenzenesulfonamide (PubChem CID 69117721) has the molecular formula C28H31FN6O3S
and a molecular weight of 550.66 g/mol. Its IUPAC name is 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[2-(furan-3-yl)-1-methylpiperidin-4-yl]-N-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[2-(furan-3-yl)-1-methylpiperidin-4-yl]-N-methylbenzenesulfonamide |
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| PubChem CID | 69117721 |
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| Molecular Formula | C28H31FN6O3S |
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| Molecular Weight | 550.66 g/mol |
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| Exact Mass | 550.22 |
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| IUPAC Name | 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[2-(furan-3-yl)-1-methylpiperidin-4-yl]-N-methylbenzenesulfonamide |
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| SMILES | Cc1cc(Nc2ccc(F)cc2)nc(Nc2ccc(S(=O)(=O)N(C)C3CCN(C)C(c4ccoc4)C3)cc2)n1 |
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| InChI | InChI=1S/C28H31FN6O3S/c1-19-16-27(31-22-6-4-21(29)5-7-22)33-28(30-19)32-23-8-10-25(11-9-23)39(36,37)35(3)24-12-14-34(2)26(17-24)20-13-15-38-18-20/h4-11,13,15-16,18,24,26H,12,14,17H2,1-3H3,(H2,30,31,32,33) |
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| InChIKey | NQNGFGJEGWELFJ-UHFFFAOYSA-N |
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| XLogP | 5.46 |
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| TPSA | 103.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.66 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[2-(furan-3-yl)-1-methylpiperidin-4-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[2-(furan-3-yl)-1-methylpiperidin-4-yl]-N-methylbenzenesulfonamide (CID 69117721) is 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[2-(furan-3-yl)-1-methylpiperidin-4-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[2-(furan-3-yl)-1-methylpiperidin-4-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[2-(furan-3-yl)-1-methylpiperidin-4-yl]-N-methylbenzenesulfonamide is Cc1cc(Nc2ccc(F)cc2)nc(Nc2ccc(S(=O)(=O)N(C)C3CCN(C)C(c4ccoc4)C3)cc2)n1.
What is the InChIKey of 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[2-(furan-3-yl)-1-methylpiperidin-4-yl]-N-methylbenzenesulfonamide?
The InChIKey is NQNGFGJEGWELFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3S/c1-19-16-27(31-22-6-4-21(29)5-7-22)33-28(30-19)32-23-8-10-25(11-9-23)39(36,37)35(3)24-12-14-34(2)26(17-24)20-13-15-38-18-20/h4-11,13,15-16,18,24,26H,12,14,17H2,1-3H3,(H2,30,31,32,33).
What are the key properties of 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[2-(furan-3-yl)-1-methylpiperidin-4-yl]-N-methylbenzenesulfonamide?
4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[2-(furan-3-yl)-1-methylpiperidin-4-yl]-N-methylbenzenesulfonamide has a molecular weight of 550.66 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[2-(furan-3-yl)-1-methylpiperidin-4-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 69117721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).