N-[(2,3-difluorophenyl)methyl]-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide

C37H37F2N7O5 — CID 158833986

About N-[(2,3-difluorophenyl)methyl]-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide

N-[(2,3-difluorophenyl)methyl]-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 158833986) has the molecular formula C37H37F2N7O5 and a molecular weight of 697.74 g/mol. Its IUPAC name is N-[(2,3-difluorophenyl)methyl]-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(2,3-difluorophenyl)methyl]-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 158833986
• Molecular Formula: C37H37F2N7O5
• Molecular Weight: 697.74 g/mol
• Exact Mass: 697.28
• IUPAC Name: N-[(2,3-difluorophenyl)methyl]-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: O=C(CCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3cccc(F)c3F)cc2)n1)c1ccccc1
• InChI: InChI=1S/C37H37F2N7O5/c38-31-9-4-8-27(33(31)39)24-41-34(49)26-11-13-28(14-12-26)42-36-44-35(45-37(46-36)43-29-15-17-30(47)18-16-29)40-19-21-51-23-22-50-20-5-10-32(48)25-6-2-1-3-7-25/h1-4,6-9,11-18,47H,5,10,19-24H2,(H,41,49)(H3,40,42,43,44,45,46)
• InChIKey: IXKAEIAHKMAPRF-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 159.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.74
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 N-[(2,3-difluorophenyl)methyl]-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of N-[(2,3-difluorophenyl)methyl]-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide (CID 158833986) is N-[(2,3-difluorophenyl)methyl]-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide.

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

The canonical SMILES for N-[(2,3-difluorophenyl)methyl]-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide is O=C(CCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3cccc(F)c3F)cc2)n1)c1ccccc1.

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

The InChIKey is IXKAEIAHKMAPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N7O5/c38-31-9-4-8-27(33(31)39)24-41-34(49)26-11-13-28(14-12-26)42-36-44-35(45-37(46-36)43-29-15-17-30(47)18-16-29)40-19-21-51-23-22-50-20-5-10-32(48)25-6-2-1-3-7-25/h1-4,6-9,11-18,47H,5,10,19-24H2,(H,41,49)(H3,40,42,43,44,45,46).

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

N-[(2,3-difluorophenyl)methyl]-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 697.74 g/mol, XLogP of 6.38, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,3-difluorophenyl)methyl]-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 158833986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).