5-[2-[2-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]pentan-2-one

C32H44N6O7 — CID 157222934

About 5-[2-[2-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]pentan-2-one

5-[2-[2-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]pentan-2-one (PubChem CID 157222934) has the molecular formula C32H44N6O7 and a molecular weight of 624.74 g/mol. Its IUPAC name is 5-[2-[2-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]pentan-2-one.

Molecular Properties

• Compound Name: 5-[2-[2-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]pentan-2-one
• PubChem CID: 157222934
• Molecular Formula: C32H44N6O7
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.33
• IUPAC Name: 5-[2-[2-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]pentan-2-one
• SMILES: CC(=O)CCCOCCOCCNc1nc(NCCOCCOCCCC(=O)c2ccccc2)nc(Nc2ccc(O)cc2)n1
• InChI: InChI=1S/C32H44N6O7/c1-25(39)7-5-17-42-21-23-44-19-15-33-30-36-31(38-32(37-30)35-27-11-13-28(40)14-12-27)34-16-20-45-24-22-43-18-6-10-29(41)26-8-3-2-4-9-26/h2-4,8-9,11-14,40H,5-7,10,15-24H2,1H3,(H3,33,34,35,36,37,38)
• InChIKey: YIDPPUMNEPTCHQ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 166.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]pentan-2-one?

The IUPAC name of 5-[2-[2-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]pentan-2-one (CID 157222934) is 5-[2-[2-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]pentan-2-one.

What is the SMILES notation for 5-[2-[2-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]pentan-2-one?

The canonical SMILES for 5-[2-[2-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]pentan-2-one is CC(=O)CCCOCCOCCNc1nc(NCCOCCOCCCC(=O)c2ccccc2)nc(Nc2ccc(O)cc2)n1.

What is the InChIKey of 5-[2-[2-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]pentan-2-one?

The InChIKey is YIDPPUMNEPTCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O7/c1-25(39)7-5-17-42-21-23-44-19-15-33-30-36-31(38-32(37-30)35-27-11-13-28(40)14-12-27)34-16-20-45-24-22-43-18-6-10-29(41)26-8-3-2-4-9-26/h2-4,8-9,11-14,40H,5-7,10,15-24H2,1H3,(H3,33,34,35,36,37,38).

What are the key properties of 5-[2-[2-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]pentan-2-one?

5-[2-[2-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]pentan-2-one has a molecular weight of 624.74 g/mol, XLogP of 4.24, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]pentan-2-one is sourced from PubChem (CID 157222934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).