About 2-[[2-[2-ethoxy-4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
2-[[2-[2-ethoxy-4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 58235580) has the molecular formula C25H32FN7O3S
and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[[2-[2-ethoxy-4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | 2-[[2-[2-ethoxy-4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide |
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| PubChem CID | 58235580 |
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| Molecular Formula | C25H32FN7O3S |
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| Molecular Weight | 529.64 g/mol |
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| Exact Mass | 529.23 |
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| IUPAC Name | 2-[[2-[2-ethoxy-4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide |
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| SMILES | CCOc1cc(N2CCN(CC)CC2)ccc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)NC)n1 |
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| InChI | InChI=1S/C25H32FN7O3S/c1-4-32-12-14-33(15-13-32)18-10-11-20(22(16-18)36-5-2)30-25-28-17-19(26)24(31-25)29-21-8-6-7-9-23(21)37(34,35)27-3/h6-11,16-17,27H,4-5,12-15H2,1-3H3,(H2,28,29,30,31) |
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| InChIKey | YPFFSUYCJLJKNM-UHFFFAOYSA-N |
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| XLogP | 3.55 |
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| TPSA | 111.72 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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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 | 529.64 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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 2-[[2-[2-ethoxy-4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[2-[2-ethoxy-4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 58235580) is 2-[[2-[2-ethoxy-4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[2-[2-ethoxy-4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[2-[2-ethoxy-4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CCOc1cc(N2CCN(CC)CC2)ccc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)NC)n1.
What is the InChIKey of 2-[[2-[2-ethoxy-4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is YPFFSUYCJLJKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN7O3S/c1-4-32-12-14-33(15-13-32)18-10-11-20(22(16-18)36-5-2)30-25-28-17-19(26)24(31-25)29-21-8-6-7-9-23(21)37(34,35)27-3/h6-11,16-17,27H,4-5,12-15H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 2-[[2-[2-ethoxy-4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
2-[[2-[2-ethoxy-4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 529.64 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-ethoxy-4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 58235580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).