About ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate (PubChem CID 57444860) has the molecular formula C26H27ClN6O4
and a molecular weight of 522.99 g/mol. Its IUPAC name is ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate.
Molecular Properties
| Compound Name | ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate |
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| PubChem CID | 57444860 |
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| Molecular Formula | C26H27ClN6O4 |
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| Molecular Weight | 522.99 g/mol |
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| Exact Mass | 522.18 |
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| IUPAC Name | ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate |
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| SMILES | CCOC(=O)c1cc(N)cc(-c2c(Cl)nc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C#N)cc2)c1 |
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| InChI | InChI=1S/C26H27ClN6O4/c1-4-37-26(36)19-9-18(10-20(29)11-19)22-23(27)32-24(31-15(2)3)25(35)33(22)14-21(34)30-13-17-7-5-16(12-28)6-8-17/h5-11,15H,4,13-14,29H2,1-3H3,(H,30,34)(H,31,32) |
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| InChIKey | DHOZLHNEVJYRCP-UHFFFAOYSA-N |
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| XLogP | 3.33 |
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| TPSA | 152.13 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.99 |
| LogP ≤ 5 | 3.33 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?
The IUPAC name of ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate (CID 57444860) is ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate.
What is the SMILES notation for ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?
The canonical SMILES for ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate is CCOC(=O)c1cc(N)cc(-c2c(Cl)nc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C#N)cc2)c1.
What is the InChIKey of ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?
The InChIKey is DHOZLHNEVJYRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O4/c1-4-37-26(36)19-9-18(10-20(29)11-19)22-23(27)32-24(31-15(2)3)25(35)33(22)14-21(34)30-13-17-7-5-16(12-28)6-8-17/h5-11,15H,4,13-14,29H2,1-3H3,(H,30,34)(H,31,32).
What are the key properties of ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?
ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate has a molecular weight of 522.99 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate is sourced from PubChem (CID 57444860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).