About 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-methylbenzenesulfonamide
4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-methylbenzenesulfonamide (PubChem CID 69227628) has the molecular formula C27H31FN8O2S
and a molecular weight of 550.66 g/mol. Its IUPAC name is 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-methylbenzenesulfonamide |
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| PubChem CID | 69227628 |
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| Molecular Formula | C27H31FN8O2S |
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| Molecular Weight | 550.66 g/mol |
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| Exact Mass | 550.23 |
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| IUPAC Name | 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-methylbenzenesulfonamide |
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| SMILES | Cc1cc(Nc2ccc(F)cc2)nc(Nc2ccc(S(=O)(=O)N(C)C3CCN(Cc4ncc[nH]4)CC3)cc2)n1 |
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| InChI | InChI=1S/C27H31FN8O2S/c1-19-17-25(32-21-5-3-20(28)4-6-21)34-27(31-19)33-22-7-9-24(10-8-22)39(37,38)35(2)23-11-15-36(16-12-23)18-26-29-13-14-30-26/h3-10,13-14,17,23H,11-12,15-16,18H2,1-2H3,(H,29,30)(H2,31,32,33,34) |
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| InChIKey | WMPXZXRDZQIYBH-UHFFFAOYSA-N |
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| XLogP | 4.42 |
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| TPSA | 119.14 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 550.66 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 3 |
| 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-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-methylbenzenesulfonamide (CID 69227628) is 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-methylbenzenesulfonamide is Cc1cc(Nc2ccc(F)cc2)nc(Nc2ccc(S(=O)(=O)N(C)C3CCN(Cc4ncc[nH]4)CC3)cc2)n1.
What is the InChIKey of 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-methylbenzenesulfonamide?
The InChIKey is WMPXZXRDZQIYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O2S/c1-19-17-25(32-21-5-3-20(28)4-6-21)34-27(31-19)33-22-7-9-24(10-8-22)39(37,38)35(2)23-11-15-36(16-12-23)18-26-29-13-14-30-26/h3-10,13-14,17,23H,11-12,15-16,18H2,1-2H3,(H,29,30)(H2,31,32,33,34).
What are the key properties of 4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-methylbenzenesulfonamide?
4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-methylbenzenesulfonamide has a molecular weight of 550.66 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 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-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 69227628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).