About N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 169448271) has the molecular formula C26H29FN6O3S
and a molecular weight of 524.62 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]benzenesulfonamide.
Molecular Properties
| Compound Name | N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide |
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| PubChem CID | 169448271 |
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| Molecular Formula | C26H29FN6O3S |
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| Molecular Weight | 524.62 g/mol |
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| Exact Mass | 524.20 |
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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]benzenesulfonamide |
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| SMILES | CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccccc3)n2)c(-c2ccc(F)c(O)c2)n1 |
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| InChI | InChI=1S/C26H29FN6O3S/c1-26(2,3)33-17-20(24(32-33)18-10-11-21(27)23(34)16-18)22-12-15-29-25(31-22)28-13-7-14-30-37(35,36)19-8-5-4-6-9-19/h4-6,8-12,15-17,30,34H,7,13-14H2,1-3H3,(H,28,29,31) |
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| InChIKey | XSCGKNHPRMYNRI-UHFFFAOYSA-N |
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| XLogP | 4.39 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.62 |
| LogP ≤ 5 | 4.39 |
| 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]benzenesulfonamide?
The IUPAC name of N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 169448271) is N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.
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]benzenesulfonamide?
The canonical SMILES for N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccccc3)n2)c(-c2ccc(F)c(O)c2)n1.
What is the InChIKey of N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is XSCGKNHPRMYNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3S/c1-26(2,3)33-17-20(24(32-33)18-10-11-21(27)23(34)16-18)22-12-15-29-25(31-22)28-13-7-14-30-37(35,36)19-8-5-4-6-9-19/h4-6,8-12,15-17,30,34H,7,13-14H2,1-3H3,(H,28,29,31).
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]benzenesulfonamide?
N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 524.62 g/mol, XLogP of 4.39, 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]benzenesulfonamide is sourced from PubChem (CID 169448271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).