About 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide (PubChem CID 66649623) has the molecular formula C28H36FN7O3S
and a molecular weight of 569.71 g/mol. Its IUPAC name is 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide.
Molecular Properties
| Compound Name | 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide |
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| PubChem CID | 66649623 |
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| Molecular Formula | C28H36FN7O3S |
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| Molecular Weight | 569.71 g/mol |
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| Exact Mass | 569.26 |
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| IUPAC Name | 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide |
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| SMILES | CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2CF)CC1 |
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| InChI | InChI=1S/C28H36FN7O3S/c1-19-18-30-27(33-26(19)31-22-7-6-8-24(16-22)40(38,39)34-28(3,4)5)32-23-9-10-25(21(15-23)17-29)36-13-11-35(12-14-36)20(2)37/h6-10,15-16,18,34H,11-14,17H2,1-5H3,(H2,30,31,32,33) |
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| InChIKey | LCXCCUUPAFZNOA-UHFFFAOYSA-N |
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| XLogP | 4.49 |
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| TPSA | 119.56 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 569.71 |
| LogP ≤ 5 | 4.49 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide (CID 66649623) is 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide is CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2CF)CC1.
What is the InChIKey of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?
The InChIKey is LCXCCUUPAFZNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O3S/c1-19-18-30-27(33-26(19)31-22-7-6-8-24(16-22)40(38,39)34-28(3,4)5)32-23-9-10-25(21(15-23)17-29)36-13-11-35(12-14-36)20(2)37/h6-10,15-16,18,34H,11-14,17H2,1-5H3,(H2,30,31,32,33).
What are the key properties of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?
3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide has a molecular weight of 569.71 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 66649623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).