About 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide (PubChem CID 89190577) has the molecular formula C27H32FN7O3S
and a molecular weight of 553.66 g/mol. Its IUPAC name is 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide.
Molecular Properties
| Compound Name | 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide |
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| PubChem CID | 89190577 |
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| Molecular Formula | C27H32FN7O3S |
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| Molecular Weight | 553.66 g/mol |
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| Exact Mass | 553.23 |
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| IUPAC Name | 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide |
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| SMILES | C=C(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(CF)c3)ncc2C)c1 |
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| InChI | InChI=1S/C27H32FN7O3S/c1-18(2)33-39(37,38)24-7-5-6-22(15-24)30-26-19(3)17-29-27(32-26)31-23-8-9-25(21(14-23)16-28)35-12-10-34(11-13-35)20(4)36/h5-9,14-15,17,33H,1,10-13,16H2,2-4H3,(H2,29,30,31,32) |
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| InChIKey | HIFBSORRYRLHSB-UHFFFAOYSA-N |
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| XLogP | 4.22 |
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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 | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.66 |
| LogP ≤ 5 | 4.22 |
| 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-prop-1-en-2-ylbenzenesulfonamide?
The IUPAC name of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide (CID 89190577) is 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
The canonical SMILES for 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide is C=C(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(CF)c3)ncc2C)c1.
What is the InChIKey of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
The InChIKey is HIFBSORRYRLHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O3S/c1-18(2)33-39(37,38)24-7-5-6-22(15-24)30-26-19(3)17-29-27(32-26)31-23-8-9-25(21(14-23)16-28)35-12-10-34(11-13-35)20(4)36/h5-9,14-15,17,33H,1,10-13,16H2,2-4H3,(H2,29,30,31,32).
What are the key properties of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide has a molecular weight of 553.66 g/mol, XLogP of 4.22, 9 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-prop-1-en-2-ylbenzenesulfonamide is sourced from PubChem (CID 89190577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).