About 7-[2-(2-bromo-4-fluorophenyl)-2-methyliminoethyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine
7-[2-(2-bromo-4-fluorophenyl)-2-methyliminoethyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 162434202) has the molecular formula C24H18BrFN6
and a molecular weight of 489.35 g/mol. Its IUPAC name is 7-[2-(2-bromo-4-fluorophenyl)-2-methyliminoethyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 7-[2-(2-bromo-4-fluorophenyl)-2-methyliminoethyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine |
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| PubChem CID | 162434202 |
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| Molecular Formula | C24H18BrFN6 |
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| Molecular Weight | 489.35 g/mol |
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| Exact Mass | 488.08 |
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| IUPAC Name | 7-[2-(2-bromo-4-fluorophenyl)-2-methyliminoethyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine |
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| SMILES | C/N=C(/Cn1cc(-c2cnc3ccccc3c2)c2c(N)ncnc21)c1ccc(F)cc1Br |
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| InChI | InChI=1S/C24H18BrFN6/c1-28-21(17-7-6-16(26)9-19(17)25)12-32-11-18(22-23(27)30-13-31-24(22)32)15-8-14-4-2-3-5-20(14)29-10-15/h2-11,13H,12H2,1H3,(H2,27,30,31)/b28-21- |
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| InChIKey | HFYVFIXRSPXBHK-HFTWOUSFSA-N |
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| XLogP | 5.25 |
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| TPSA | 81.98 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 489.35 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[2-(2-bromo-4-fluorophenyl)-2-methyliminoethyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[2-(2-bromo-4-fluorophenyl)-2-methyliminoethyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 162434202) is 7-[2-(2-bromo-4-fluorophenyl)-2-methyliminoethyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[2-(2-bromo-4-fluorophenyl)-2-methyliminoethyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[2-(2-bromo-4-fluorophenyl)-2-methyliminoethyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine is C/N=C(/Cn1cc(-c2cnc3ccccc3c2)c2c(N)ncnc21)c1ccc(F)cc1Br.
What is the InChIKey of 7-[2-(2-bromo-4-fluorophenyl)-2-methyliminoethyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HFYVFIXRSPXBHK-HFTWOUSFSA-N. The full InChI is InChI=1S/C24H18BrFN6/c1-28-21(17-7-6-16(26)9-19(17)25)12-32-11-18(22-23(27)30-13-31-24(22)32)15-8-14-4-2-3-5-20(14)29-10-15/h2-11,13H,12H2,1H3,(H2,27,30,31)/b28-21-.
What are the key properties of 7-[2-(2-bromo-4-fluorophenyl)-2-methyliminoethyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine?
7-[2-(2-bromo-4-fluorophenyl)-2-methyliminoethyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 489.35 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-bromo-4-fluorophenyl)-2-methyliminoethyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 162434202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).