About N-(3,5-dimethoxyphenyl)-N-[4-(4-methoxypyrimidin-2-yl)-2-methylbut-3-yn-2-yl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
N-(3,5-dimethoxyphenyl)-N-[4-(4-methoxypyrimidin-2-yl)-2-methylbut-3-yn-2-yl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (PubChem CID 54591363) has the molecular formula C30H29N7O3
and a molecular weight of 535.61 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-N-[4-(4-methoxypyrimidin-2-yl)-2-methylbut-3-yn-2-yl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.
Molecular Properties
| Compound Name | N-(3,5-dimethoxyphenyl)-N-[4-(4-methoxypyrimidin-2-yl)-2-methylbut-3-yn-2-yl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine |
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| PubChem CID | 54591363 |
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| Molecular Formula | C30H29N7O3 |
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| Molecular Weight | 535.61 g/mol |
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| Exact Mass | 535.23 |
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| IUPAC Name | N-(3,5-dimethoxyphenyl)-N-[4-(4-methoxypyrimidin-2-yl)-2-methylbut-3-yn-2-yl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine |
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| SMILES | COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C(C)(C)C#Cc2nccc(OC)n2)c1 |
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| InChI | InChI=1S/C30H29N7O3/c1-30(2,11-9-28-31-12-10-29(35-28)40-6)37(22-13-23(38-4)16-24(14-22)39-5)21-7-8-25-26(15-21)34-27(18-32-25)20-17-33-36(3)19-20/h7-8,10,12-19H,1-6H3 |
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| InChIKey | XNXPSFHVHIERHC-UHFFFAOYSA-N |
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| XLogP | 4.81 |
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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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.61 |
| LogP ≤ 5 | 4.81 |
| 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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Analyze N-(3,5-dimethoxyphenyl)-N-[4-(4-methoxypyrimidin-2-yl)-2-methylbut-3-yn-2-yl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-(3,5-dimethoxyphenyl)-N-[4-(4-methoxypyrimidin-2-yl)-2-methylbut-3-yn-2-yl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-N-[4-(4-methoxypyrimidin-2-yl)-2-methylbut-3-yn-2-yl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (CID 54591363) is N-(3,5-dimethoxyphenyl)-N-[4-(4-methoxypyrimidin-2-yl)-2-methylbut-3-yn-2-yl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-N-[4-(4-methoxypyrimidin-2-yl)-2-methylbut-3-yn-2-yl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-N-[4-(4-methoxypyrimidin-2-yl)-2-methylbut-3-yn-2-yl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C(C)(C)C#Cc2nccc(OC)n2)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-N-[4-(4-methoxypyrimidin-2-yl)-2-methylbut-3-yn-2-yl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The InChIKey is XNXPSFHVHIERHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O3/c1-30(2,11-9-28-31-12-10-29(35-28)40-6)37(22-13-23(38-4)16-24(14-22)39-5)21-7-8-25-26(15-21)34-27(18-32-25)20-17-33-36(3)19-20/h7-8,10,12-19H,1-6H3.
What are the key properties of N-(3,5-dimethoxyphenyl)-N-[4-(4-methoxypyrimidin-2-yl)-2-methylbut-3-yn-2-yl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
N-(3,5-dimethoxyphenyl)-N-[4-(4-methoxypyrimidin-2-yl)-2-methylbut-3-yn-2-yl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine has a molecular weight of 535.61 g/mol, XLogP of 4.81, 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-[4-(4-methoxypyrimidin-2-yl)-2-methylbut-3-yn-2-yl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is sourced from PubChem (CID 54591363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).