About N-(3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
N-(3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (PubChem CID 67467703) has the molecular formula C28H25N7O3
and a molecular weight of 507.55 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.
Molecular Properties
| Compound Name | N-(3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine |
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| PubChem CID | 67467703 |
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| Molecular Formula | C28H25N7O3 |
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| Molecular Weight | 507.55 g/mol |
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| Exact Mass | 507.20 |
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| IUPAC Name | N-(3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine |
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| SMILES | COc1cc(OC)cc(N(CC#Cc2nccc(OC)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 |
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| InChI | InChI=1S/C28H25N7O3/c1-34-18-19(16-31-34)26-17-30-24-8-7-20(14-25(24)32-26)35(21-12-22(36-2)15-23(13-21)37-3)11-5-6-27-29-10-9-28(33-27)38-4/h7-10,12-18H,11H2,1-4H3 |
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| InChIKey | MSSUJWPHHVXXFT-UHFFFAOYSA-N |
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| XLogP | 4.04 |
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| TPSA | 100.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.55 |
| LogP ≤ 5 | 4.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (CID 67467703) is N-(3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is COc1cc(OC)cc(N(CC#Cc2nccc(OC)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The InChIKey is MSSUJWPHHVXXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O3/c1-34-18-19(16-31-34)26-17-30-24-8-7-20(14-25(24)32-26)35(21-12-22(36-2)15-23(13-21)37-3)11-5-6-27-29-10-9-28(33-27)38-4/h7-10,12-18H,11H2,1-4H3.
What are the key properties of N-(3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
N-(3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine has a molecular weight of 507.55 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is sourced from PubChem (CID 67467703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).