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

C37H46FN11O6 — CID 23652498

IUPACN-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzamide
SMILES[N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(NCCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C37H46FN11O6/c38-31-10-6-28(7-11-31)14-15-42-35-46-36(43-18-22-54-25-24-52-20-16-40-33(50)29-4-2-1-3-5-29)48-37(47-35)45-32-12-8-30(9-13-32)34(51)41-17-21-53-26-27-55-23-19-44-49-39/h1-13H,14-27H2,(H,40,50)(H,41,51)(H3,42,43,45,46,47,48)
InChIKeyROLFUESYJMAYIE-UHFFFAOYSA-N
MW759.84 g/mol
LogP4.36
Rot. Bonds27

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

N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 23652498) has the molecular formula C37H46FN11O6 and a molecular weight of 759.84 g/mol. Its IUPAC name is N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-fluorophenyl)ethylamino]-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-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID23652498
Molecular FormulaC37H46FN11O6
Molecular Weight759.84 g/mol
Exact Mass759.36
IUPAC NameN-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzamide
SMILES[N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(NCCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C37H46FN11O6/c38-31-10-6-28(7-11-31)14-15-42-35-46-36(43-18-22-54-25-24-52-20-16-40-33(50)29-4-2-1-3-5-29)48-37(47-35)45-32-12-8-30(9-13-32)34(51)41-17-21-53-26-27-55-23-19-44-49-39/h1-13H,14-27H2,(H,40,50)(H,41,51)(H3,42,43,45,46,47,48)
InChIKeyROLFUESYJMAYIE-UHFFFAOYSA-N
XLogP4.36
TPSA218.64 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.84
LogP ≤ 54.36
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-[2-(4-fluorophenyl)ethylamino]-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-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzamide (CID 23652498) is N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-fluorophenyl)ethylamino]-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-[2-(4-fluorophenyl)ethylamino]-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-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzamide is [N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(NCCc3ccc(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-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is ROLFUESYJMAYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46FN11O6/c38-31-10-6-28(7-11-31)14-15-42-35-46-36(43-18-22-54-25-24-52-20-16-40-33(50)29-4-2-1-3-5-29)48-37(47-35)45-32-12-8-30(9-13-32)34(51)41-17-21-53-26-27-55-23-19-44-49-39/h1-13H,14-27H2,(H,40,50)(H,41,51)(H3,42,43,45,46,47,48).
What are the key properties of N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzamide?
N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 759.84 g/mol, XLogP of 4.36, 27 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-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 23652498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).