N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide

C36H44FN11O6 — CID 23652649

IUPACN-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide
SMILES[N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(NCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C36H44FN11O6/c37-30-10-6-27(7-11-30)26-42-35-45-34(41-16-20-53-23-22-51-18-14-39-32(49)28-4-2-1-3-5-28)46-36(47-35)44-31-12-8-29(9-13-31)33(50)40-15-19-52-24-25-54-21-17-43-48-38/h1-13H,14-26H2,(H,39,49)(H,40,50)(H3,41,42,44,45,46,47)
InChIKeyLJRPLEQMBXSDML-UHFFFAOYSA-N
MW745.82 g/mol
LogP4.31
Rot. Bonds26

About N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide

N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 23652649) has the molecular formula C36H44FN11O6 and a molecular weight of 745.82 g/mol. Its IUPAC name is N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID23652649
Molecular FormulaC36H44FN11O6
Molecular Weight745.82 g/mol
Exact Mass745.35
IUPAC NameN-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide
SMILES[N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(NCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C36H44FN11O6/c37-30-10-6-27(7-11-30)26-42-35-45-34(41-16-20-53-23-22-51-18-14-39-32(49)28-4-2-1-3-5-28)46-36(47-35)44-31-12-8-29(9-13-31)33(50)40-15-19-52-24-25-54-21-17-43-48-38/h1-13H,14-26H2,(H,39,49)(H,40,50)(H3,41,42,44,45,46,47)
InChIKeyLJRPLEQMBXSDML-UHFFFAOYSA-N
XLogP4.31
TPSA218.64 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.82
LogP ≤ 54.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide (CID 23652649) is N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide is [N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(NCc3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is LJRPLEQMBXSDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN11O6/c37-30-10-6-27(7-11-30)26-42-35-45-34(41-16-20-53-23-22-51-18-14-39-32(49)28-4-2-1-3-5-28)46-36(47-35)44-31-12-8-29(9-13-31)33(50)40-15-19-52-24-25-54-21-17-43-48-38/h1-13H,14-26H2,(H,39,49)(H,40,50)(H3,41,42,44,45,46,47).
What are the key properties of N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide?
N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 745.82 g/mol, XLogP of 4.31, 26 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 23652649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).