2-[5-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

C27H23N7O5 — CID 6036105

About 2-[5-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

2-[5-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 6036105) has the molecular formula C27H23N7O5 and a molecular weight of 525.53 g/mol. Its IUPAC name is 2-[5-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 6036105
• Molecular Formula: C27H23N7O5
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.18
• IUPAC Name: 2-[5-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
• SMILES: COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C\c3ccc(-c4ccccc4C(=O)O)o3)n2)cc1
• InChI: InChI=1S/C27H23N7O5/c1-37-18-10-8-17(9-11-18)30-26-31-25(28-15-19-5-4-14-38-19)32-27(33-26)34-29-16-20-12-13-23(39-20)21-6-2-3-7-22(21)24(35)36/h2-14,16H,15H2,1H3,(H,35,36)(H3,28,30,31,32,33,34)/b29-16-
• InChIKey: AQPGQSQAYITTLV-MWLSYYOVSA-N
• XLogP: 5.23
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-[5-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 6036105) is 2-[5-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-[5-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-[5-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C\c3ccc(-c4ccccc4C(=O)O)o3)n2)cc1.

What is the InChIKey of 2-[5-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is AQPGQSQAYITTLV-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H23N7O5/c1-37-18-10-8-17(9-11-18)30-26-31-25(28-15-19-5-4-14-38-19)32-27(33-26)34-29-16-20-12-13-23(39-20)21-6-2-3-7-22(21)24(35)36/h2-14,16H,15H2,1H3,(H,35,36)(H3,28,30,31,32,33,34)/b29-16-.

What are the key properties of 2-[5-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

2-[5-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 525.53 g/mol, XLogP of 5.23, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6036105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).