4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(4E,6E)-7-hydroxy-4-methylnona-4,6,8-trienyl]benzamide

C26H26F3N7O4 — CID 138510966

About 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(4E,6E)-7-hydroxy-4-methylnona-4,6,8-trienyl]benzamide

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(4E,6E)-7-hydroxy-4-methylnona-4,6,8-trienyl]benzamide (PubChem CID 138510966) has the molecular formula C26H26F3N7O4 and a molecular weight of 557.53 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(4E,6E)-7-hydroxy-4-methylnona-4,6,8-trienyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(4E,6E)-7-hydroxy-4-methylnona-4,6,8-trienyl]benzamide
• PubChem CID: 138510966
• Molecular Formula: C26H26F3N7O4
• Molecular Weight: 557.53 g/mol
• Exact Mass: 557.20
• IUPAC Name: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(4E,6E)-7-hydroxy-4-methylnona-4,6,8-trienyl]benzamide
• SMILES: C=C/C(O)=C\C=C(/C)CCCNC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C26H26F3N7O4/c1-3-19(37)11-6-15(2)5-4-12-31-22(38)16-7-9-18(10-8-16)36(24(40)26(27,28)29)14-17-13-32-21-20(33-17)23(39)35-25(30)34-21/h3,6-11,13,37H,1,4-5,12,14H2,2H3,(H,31,38)(H3,30,32,34,35,39)/b15-6+,19-11+
• InChIKey: MLQPJHCPHDXCCR-HXXSKPFGSA-N
• XLogP: 3.47
• TPSA: 167.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(4E,6E)-7-hydroxy-4-methylnona-4,6,8-trienyl]benzamide?

The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(4E,6E)-7-hydroxy-4-methylnona-4,6,8-trienyl]benzamide (CID 138510966) is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(4E,6E)-7-hydroxy-4-methylnona-4,6,8-trienyl]benzamide.

What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(4E,6E)-7-hydroxy-4-methylnona-4,6,8-trienyl]benzamide?

The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(4E,6E)-7-hydroxy-4-methylnona-4,6,8-trienyl]benzamide is C=C/C(O)=C\C=C(/C)CCCNC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.

What is the InChIKey of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(4E,6E)-7-hydroxy-4-methylnona-4,6,8-trienyl]benzamide?

The InChIKey is MLQPJHCPHDXCCR-HXXSKPFGSA-N. The full InChI is InChI=1S/C26H26F3N7O4/c1-3-19(37)11-6-15(2)5-4-12-31-22(38)16-7-9-18(10-8-16)36(24(40)26(27,28)29)14-17-13-32-21-20(33-17)23(39)35-25(30)34-21/h3,6-11,13,37H,1,4-5,12,14H2,2H3,(H,31,38)(H3,30,32,34,35,39)/b15-6+,19-11+.

What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(4E,6E)-7-hydroxy-4-methylnona-4,6,8-trienyl]benzamide?

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(4E,6E)-7-hydroxy-4-methylnona-4,6,8-trienyl]benzamide has a molecular weight of 557.53 g/mol, XLogP of 3.47, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(4E,6E)-7-hydroxy-4-methylnona-4,6,8-trienyl]benzamide is sourced from PubChem (CID 138510966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).