About 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;benzoic acid
3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;benzoic acid (PubChem CID 66678813) has the molecular formula C30H34N6O4
and a molecular weight of 542.64 g/mol. Its IUPAC name is 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;benzoic acid.
Molecular Properties
| Compound Name | 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;benzoic acid |
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| PubChem CID | 66678813 |
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| Molecular Formula | C30H34N6O4 |
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| Molecular Weight | 542.64 g/mol |
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| Exact Mass | 542.26 |
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| IUPAC Name | 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;benzoic acid |
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| SMILES | COCCCNCCCc1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1.O=C(O)c1ccccc1 |
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| InChI | InChI=1S/C23H28N6O2.C7H6O2/c1-31-14-4-13-25-11-2-5-17-7-9-18(10-8-17)20-16-27-22(24)21(29-20)23(30)28-19-6-3-12-26-15-19;8-7(9)6-4-2-1-3-5-6/h3,6-10,12,15-16,25H,2,4-5,11,13-14H2,1H3,(H2,24,27)(H,28,30);1-5H,(H,8,9) |
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| InChIKey | DTJLPFCZIAXEGO-UHFFFAOYSA-N |
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| XLogP | 4.32 |
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| TPSA | 152.35 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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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 | 542.64 |
| LogP ≤ 5 | 4.32 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;benzoic acid?
The IUPAC name of 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;benzoic acid (CID 66678813) is 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;benzoic acid.
What is the SMILES notation for 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;benzoic acid?
The canonical SMILES for 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;benzoic acid is COCCCNCCCc1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1.O=C(O)c1ccccc1.
What is the InChIKey of 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;benzoic acid?
The InChIKey is DTJLPFCZIAXEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2.C7H6O2/c1-31-14-4-13-25-11-2-5-17-7-9-18(10-8-17)20-16-27-22(24)21(29-20)23(30)28-19-6-3-12-26-15-19;8-7(9)6-4-2-1-3-5-6/h3,6-10,12,15-16,25H,2,4-5,11,13-14H2,1H3,(H2,24,27)(H,28,30);1-5H,(H,8,9).
What are the key properties of 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;benzoic acid?
3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;benzoic acid has a molecular weight of 542.64 g/mol, XLogP of 4.32, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;benzoic acid is sourced from PubChem (CID 66678813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).