About 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide (PubChem CID 59828450) has the molecular formula C32H32FN7O2S
and a molecular weight of 597.72 g/mol. Its IUPAC name is 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide |
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| PubChem CID | 59828450 |
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| Molecular Formula | C32H32FN7O2S |
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| Molecular Weight | 597.72 g/mol |
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| Exact Mass | 597.23 |
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| IUPAC Name | 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide |
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| SMILES | CN(C1CCN(Cc2cnc3ccccc3c2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1 |
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| InChI | InChI=1S/C32H32FN7O2S/c1-39(28-15-18-40(19-16-28)22-23-20-24-4-2-3-5-30(24)35-21-23)43(41,42)29-12-10-27(11-13-29)37-32-34-17-14-31(38-32)36-26-8-6-25(33)7-9-26/h2-14,17,20-21,28H,15-16,18-19,22H2,1H3,(H2,34,36,37,38) |
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| InChIKey | SGGCLVJZXMNKLW-UHFFFAOYSA-N |
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| XLogP | 5.94 |
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| TPSA | 103.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 597.72 |
| LogP ≤ 5 | 5.94 |
| 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)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide (CID 59828450) is 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide is CN(C1CCN(Cc2cnc3ccccc3c2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The InChIKey is SGGCLVJZXMNKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O2S/c1-39(28-15-18-40(19-16-28)22-23-20-24-4-2-3-5-30(24)35-21-23)43(41,42)29-12-10-27(11-13-29)37-32-34-17-14-31(38-32)36-26-8-6-25(33)7-9-26/h2-14,17,20-21,28H,15-16,18-19,22H2,1H3,(H2,34,36,37,38).
What are the key properties of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide has a molecular weight of 597.72 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 59828450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).