About N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide
N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide (PubChem CID 169451220) has the molecular formula C27H31FN6O3S
and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide |
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| PubChem CID | 169451220 |
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| Molecular Formula | C27H31FN6O3S |
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| Molecular Weight | 538.65 g/mol |
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| Exact Mass | 538.22 |
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| IUPAC Name | N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide |
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| SMILES | Cc1ccc(S(=O)(=O)NCCCNc2nccc(-c3cn(C(C)(C)C)nc3-c3ccc(F)c(O)c3)n2)cc1 |
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| InChI | InChI=1S/C27H31FN6O3S/c1-18-6-9-20(10-7-18)38(36,37)31-14-5-13-29-26-30-15-12-23(32-26)21-17-34(27(2,3)4)33-25(21)19-8-11-22(28)24(35)16-19/h6-12,15-17,31,35H,5,13-14H2,1-4H3,(H,29,30,32) |
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| InChIKey | BEYLGGLUYKCLJT-UHFFFAOYSA-N |
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| XLogP | 4.70 |
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| TPSA | 122.03 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.65 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide (CID 169451220) is N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCNc2nccc(-c3cn(C(C)(C)C)nc3-c3ccc(F)c(O)c3)n2)cc1.
What is the InChIKey of N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide?
The InChIKey is BEYLGGLUYKCLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3S/c1-18-6-9-20(10-7-18)38(36,37)31-14-5-13-29-26-30-15-12-23(32-26)21-17-34(27(2,3)4)33-25(21)19-8-11-22(28)24(35)16-19/h6-12,15-17,31,35H,5,13-14H2,1-4H3,(H,29,30,32).
What are the key properties of N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide?
N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide has a molecular weight of 538.65 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169451220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).