4-[3-amino-6-(furan-3-yl)pyrazin-2-yl]-N-[(2E)-2-ethenylpenta-2,4-dienyl]benzamide;methanol

C23H24N4O3 — CID 144840539

IUPAC4-[3-amino-6-(furan-3-yl)pyrazin-2-yl]-N-[(2E)-2-ethenylpenta-2,4-dienyl]benzamide;methanol
SMILESC=C/C=C(\C=C)CNC(=O)c1ccc(-c2nc(-c3ccoc3)cnc2N)cc1.CO
InChIInChI=1S/C22H20N4O2.CH4O/c1-3-5-15(4-2)12-25-22(27)17-8-6-16(7-9-17)20-21(23)24-13-19(26-20)18-10-11-28-14-18;1-2/h3-11,13-14H,1-2,12H2,(H2,23,24)(H,25,27);2H,1H3/b15-5+;
InChIKeyOZCATLJVHMILSX-GBDQXREISA-N
MW404.47 g/mol
LogP3.62
Rot. Bonds7

About 4-[3-amino-6-(furan-3-yl)pyrazin-2-yl]-N-[(2E)-2-ethenylpenta-2,4-dienyl]benzamide;methanol

4-[3-amino-6-(furan-3-yl)pyrazin-2-yl]-N-[(2E)-2-ethenylpenta-2,4-dienyl]benzamide;methanol (PubChem CID 144840539) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[3-amino-6-(furan-3-yl)pyrazin-2-yl]-N-[(2E)-2-ethenylpenta-2,4-dienyl]benzamide;methanol.

Molecular Properties

Compound Name4-[3-amino-6-(furan-3-yl)pyrazin-2-yl]-N-[(2E)-2-ethenylpenta-2,4-dienyl]benzamide;methanol
PubChem CID144840539
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name4-[3-amino-6-(furan-3-yl)pyrazin-2-yl]-N-[(2E)-2-ethenylpenta-2,4-dienyl]benzamide;methanol
SMILESC=C/C=C(\C=C)CNC(=O)c1ccc(-c2nc(-c3ccoc3)cnc2N)cc1.CO
InChIInChI=1S/C22H20N4O2.CH4O/c1-3-5-15(4-2)12-25-22(27)17-8-6-16(7-9-17)20-21(23)24-13-19(26-20)18-10-11-28-14-18;1-2/h3-11,13-14H,1-2,12H2,(H2,23,24)(H,25,27);2H,1H3/b15-5+;
InChIKeyOZCATLJVHMILSX-GBDQXREISA-N
XLogP3.62
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(furan-3-yl)pyrazin-2-yl]-N-[(2E)-2-ethenylpenta-2,4-dienyl]benzamide;methanol?
The IUPAC name of 4-[3-amino-6-(furan-3-yl)pyrazin-2-yl]-N-[(2E)-2-ethenylpenta-2,4-dienyl]benzamide;methanol (CID 144840539) is 4-[3-amino-6-(furan-3-yl)pyrazin-2-yl]-N-[(2E)-2-ethenylpenta-2,4-dienyl]benzamide;methanol.
What is the SMILES notation for 4-[3-amino-6-(furan-3-yl)pyrazin-2-yl]-N-[(2E)-2-ethenylpenta-2,4-dienyl]benzamide;methanol?
The canonical SMILES for 4-[3-amino-6-(furan-3-yl)pyrazin-2-yl]-N-[(2E)-2-ethenylpenta-2,4-dienyl]benzamide;methanol is C=C/C=C(\C=C)CNC(=O)c1ccc(-c2nc(-c3ccoc3)cnc2N)cc1.CO.
What is the InChIKey of 4-[3-amino-6-(furan-3-yl)pyrazin-2-yl]-N-[(2E)-2-ethenylpenta-2,4-dienyl]benzamide;methanol?
The InChIKey is OZCATLJVHMILSX-GBDQXREISA-N. The full InChI is InChI=1S/C22H20N4O2.CH4O/c1-3-5-15(4-2)12-25-22(27)17-8-6-16(7-9-17)20-21(23)24-13-19(26-20)18-10-11-28-14-18;1-2/h3-11,13-14H,1-2,12H2,(H2,23,24)(H,25,27);2H,1H3/b15-5+;.
What are the key properties of 4-[3-amino-6-(furan-3-yl)pyrazin-2-yl]-N-[(2E)-2-ethenylpenta-2,4-dienyl]benzamide;methanol?
4-[3-amino-6-(furan-3-yl)pyrazin-2-yl]-N-[(2E)-2-ethenylpenta-2,4-dienyl]benzamide;methanol has a molecular weight of 404.47 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(furan-3-yl)pyrazin-2-yl]-N-[(2E)-2-ethenylpenta-2,4-dienyl]benzamide;methanol is sourced from PubChem (CID 144840539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).