About 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-5-ylmethylamino)cyclohexyl]benzenesulfonamide
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-5-ylmethylamino)cyclohexyl]benzenesulfonamide (PubChem CID 59828403) has the molecular formula C33H34FN7O2S
and a molecular weight of 611.75 g/mol. Its IUPAC name is 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-5-ylmethylamino)cyclohexyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-5-ylmethylamino)cyclohexyl]benzenesulfonamide |
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| PubChem CID | 59828403 |
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| Molecular Formula | C33H34FN7O2S |
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| Molecular Weight | 611.75 g/mol |
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| Exact Mass | 611.25 |
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| IUPAC Name | 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-5-ylmethylamino)cyclohexyl]benzenesulfonamide |
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| SMILES | CN(C1CCC(NCc2cccc3ncccc23)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1 |
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| InChI | InChI=1S/C33H34FN7O2S/c1-41(28-15-11-25(12-16-28)37-22-23-4-2-6-31-30(23)5-3-20-35-31)44(42,43)29-17-13-27(14-18-29)39-33-36-21-19-32(40-33)38-26-9-7-24(34)8-10-26/h2-10,13-14,17-21,25,28,37H,11-12,15-16,22H2,1H3,(H2,36,38,39,40) |
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| InChIKey | QJFADVZZOCKTBJ-UHFFFAOYSA-N |
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| XLogP | 6.37 |
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| TPSA | 112.14 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 611.75 |
| LogP ≤ 5 | 6.37 |
| 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)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-5-ylmethylamino)cyclohexyl]benzenesulfonamide?
The IUPAC name of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-5-ylmethylamino)cyclohexyl]benzenesulfonamide (CID 59828403) is 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-5-ylmethylamino)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-5-ylmethylamino)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-5-ylmethylamino)cyclohexyl]benzenesulfonamide is CN(C1CCC(NCc2cccc3ncccc23)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-[4-(quinolin-5-ylmethylamino)cyclohexyl]benzenesulfonamide?
The InChIKey is QJFADVZZOCKTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O2S/c1-41(28-15-11-25(12-16-28)37-22-23-4-2-6-31-30(23)5-3-20-35-31)44(42,43)29-17-13-27(14-18-29)39-33-36-21-19-32(40-33)38-26-9-7-24(34)8-10-26/h2-10,13-14,17-21,25,28,37H,11-12,15-16,22H2,1H3,(H2,36,38,39,40).
What are the key properties of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-5-ylmethylamino)cyclohexyl]benzenesulfonamide?
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-5-ylmethylamino)cyclohexyl]benzenesulfonamide has a molecular weight of 611.75 g/mol, XLogP of 6.37, 10 rotatable bonds, 3 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-[4-(quinolin-5-ylmethylamino)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 59828403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).