About N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (PubChem CID 89447613) has the molecular formula C29H27N7O4
and a molecular weight of 537.58 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.
Molecular Properties
| Compound Name | N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine |
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| PubChem CID | 89447613 |
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| Molecular Formula | C29H27N7O4 |
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| Molecular Weight | 537.58 g/mol |
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| Exact Mass | 537.21 |
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| IUPAC Name | N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine |
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| SMILES | COc1cc(OC)cc(N(CC#Cc2cc(OC)nc(OC)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 |
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| InChI | InChI=1S/C29H27N7O4/c1-35-18-19(16-31-35)27-17-30-25-9-8-21(14-26(25)33-27)36(22-12-23(37-2)15-24(13-22)38-3)10-6-7-20-11-28(39-4)34-29(32-20)40-5/h8-9,11-18H,10H2,1-5H3 |
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| InChIKey | YXSZZTIBRREMPU-UHFFFAOYSA-N |
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| XLogP | 4.04 |
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| TPSA | 109.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.58 |
| LogP ≤ 5 | 4.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
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-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (CID 89447613) is N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is COc1cc(OC)cc(N(CC#Cc2cc(OC)nc(OC)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The InChIKey is YXSZZTIBRREMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O4/c1-35-18-19(16-31-35)27-17-30-25-9-8-21(14-26(25)33-27)36(22-12-23(37-2)15-24(13-22)38-3)10-6-7-20-11-28(39-4)34-29(32-20)40-5/h8-9,11-18H,10H2,1-5H3.
What are the key properties of N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine has a molecular weight of 537.58 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is sourced from PubChem (CID 89447613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).