About 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one
5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one (PubChem CID 59374901) has the molecular formula C38H48N6O2
and a molecular weight of 620.84 g/mol. Its IUPAC name is 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one.
Molecular Properties
| Compound Name | 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one |
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| PubChem CID | 59374901 |
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| Molecular Formula | C38H48N6O2 |
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| Molecular Weight | 620.84 g/mol |
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| Exact Mass | 620.38 |
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| IUPAC Name | 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one |
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| SMILES | C=C(Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(OCCN4CCN(CC)CC4)cc3)n2)c1C)c1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C38H48N6O2/c1-8-43-20-22-44(23-21-43)24-25-46-32-18-16-31(17-19-32)40-36-37(45)42(7)26-35(41-36)33-10-9-11-34(27(33)2)39-28(3)29-12-14-30(15-13-29)38(4,5)6/h9-19,26,39H,3,8,20-25H2,1-2,4-7H3,(H,40,41) |
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| InChIKey | ZDMVCLDUVINAOX-UHFFFAOYSA-N |
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| XLogP | 6.90 |
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| TPSA | 74.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 620.84 |
| LogP ≤ 5 | 6.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one?
The IUPAC name of 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one (CID 59374901) is 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one.
What is the SMILES notation for 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one?
The canonical SMILES for 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one is C=C(Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(OCCN4CCN(CC)CC4)cc3)n2)c1C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one?
The InChIKey is ZDMVCLDUVINAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O2/c1-8-43-20-22-44(23-21-43)24-25-46-32-18-16-31(17-19-32)40-36-37(45)42(7)26-35(41-36)33-10-9-11-34(27(33)2)39-28(3)29-12-14-30(15-13-29)38(4,5)6/h9-19,26,39H,3,8,20-25H2,1-2,4-7H3,(H,40,41).
What are the key properties of 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one?
5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one has a molecular weight of 620.84 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one is sourced from PubChem (CID 59374901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).