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

C35H42FN11O6 — CID 23652497

IUPACN-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]benzamide
SMILES[N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C35H42FN11O6/c36-28-8-12-30(13-9-28)43-35-45-33(40-16-20-52-23-22-50-18-14-38-31(48)26-4-2-1-3-5-26)44-34(46-35)42-29-10-6-27(7-11-29)32(49)39-15-19-51-24-25-53-21-17-41-47-37/h1-13H,14-25H2,(H,38,48)(H,39,49)(H3,40,42,43,44,45,46)
InChIKeyZEZJSOFLPPFYBF-UHFFFAOYSA-N
MW731.79 g/mol
LogP4.45
Rot. Bonds25

About N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-fluoroanilino)-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-fluoroanilino)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 23652497) has the molecular formula C35H42FN11O6 and a molecular weight of 731.79 g/mol. Its IUPAC name is N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-fluoroanilino)-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-fluoroanilino)-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID23652497
Molecular FormulaC35H42FN11O6
Molecular Weight731.79 g/mol
Exact Mass731.33
IUPAC NameN-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]benzamide
SMILES[N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C35H42FN11O6/c36-28-8-12-30(13-9-28)43-35-45-33(40-16-20-52-23-22-50-18-14-38-31(48)26-4-2-1-3-5-26)44-34(46-35)42-29-10-6-27(7-11-29)32(49)39-15-19-51-24-25-53-21-17-41-47-37/h1-13H,14-25H2,(H,38,48)(H,39,49)(H3,40,42,43,44,45,46)
InChIKeyZEZJSOFLPPFYBF-UHFFFAOYSA-N
XLogP4.45
TPSA218.64 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.79
LogP ≤ 54.45
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-fluoroanilino)-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-fluoroanilino)-1,3,5-triazin-2-yl]amino]benzamide (CID 23652497) is N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-fluoroanilino)-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-fluoroanilino)-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-fluoroanilino)-1,3,5-triazin-2-yl]amino]benzamide is [N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(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-fluoroanilino)-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is ZEZJSOFLPPFYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN11O6/c36-28-8-12-30(13-9-28)43-35-45-33(40-16-20-52-23-22-50-18-14-38-31(48)26-4-2-1-3-5-26)44-34(46-35)42-29-10-6-27(7-11-29)32(49)39-15-19-51-24-25-53-21-17-41-47-37/h1-13H,14-25H2,(H,38,48)(H,39,49)(H3,40,42,43,44,45,46).
What are the key properties of N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-fluoroanilino)-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-fluoroanilino)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 731.79 g/mol, XLogP of 4.45, 25 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-fluoroanilino)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 23652497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).