About N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide (PubChem CID 10864521) has the molecular formula C29H30ClN7O2
and a molecular weight of 544.06 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide.
Molecular Properties
| Compound Name | N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide |
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| PubChem CID | 10864521 |
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| Molecular Formula | C29H30ClN7O2 |
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| Molecular Weight | 544.06 g/mol |
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| Exact Mass | 543.21 |
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| IUPAC Name | N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide |
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| SMILES | [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(NC)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1 |
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| InChI | InChI=1S/C29H30ClN7O2/c1-33-23-9-5-8-22(16-23)25-26(30)36-28(34-15-14-19-6-3-2-4-7-19)29(39)37(25)18-24(38)35-17-20-10-12-21(13-11-20)27(31)32/h2-13,16,33H,14-15,17-18H2,1H3,(H3,31,32)(H,34,36)(H,35,38) |
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| InChIKey | ABAZYTXCHHQMTO-UHFFFAOYSA-N |
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| XLogP | 3.86 |
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| TPSA | 137.92 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.06 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide (CID 10864521) is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(NC)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The InChIKey is ABAZYTXCHHQMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O2/c1-33-23-9-5-8-22(16-23)25-26(30)36-28(34-15-14-19-6-3-2-4-7-19)29(39)37(25)18-24(38)35-17-20-10-12-21(13-11-20)27(31)32/h2-13,16,33H,14-15,17-18H2,1H3,(H3,31,32)(H,34,36)(H,35,38).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide has a molecular weight of 544.06 g/mol, XLogP of 3.86, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide is sourced from PubChem (CID 10864521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).