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

C35H46N12O6 — CID 71157567

IUPAC4-[[4-[(4-aminocyclohexa-1,3-dien-1-yl)amino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]benzamide
SMILES[N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(NC3=CC=C(N)CC3)n2)cc1
InChIInChI=1S/C35H46N12O6/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/h1-8,10-12H,9,13-25,36H2,(H,38,48)(H,39,49)(H3,40,42,43,44,45,46)
InChIKeyPTBYMRQYAZZZOP-UHFFFAOYSA-N
MW730.83 g/mol
LogP3.50
Rot. Bonds25

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

4-[[4-[(4-aminocyclohexa-1,3-dien-1-yl)amino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]benzamide (PubChem CID 71157567) has the molecular formula C35H46N12O6 and a molecular weight of 730.83 g/mol. Its IUPAC name is 4-[[4-[(4-aminocyclohexa-1,3-dien-1-yl)amino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name4-[[4-[(4-aminocyclohexa-1,3-dien-1-yl)amino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]benzamide
PubChem CID71157567
Molecular FormulaC35H46N12O6
Molecular Weight730.83 g/mol
Exact Mass730.37
IUPAC Name4-[[4-[(4-aminocyclohexa-1,3-dien-1-yl)amino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]benzamide
SMILES[N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(NC3=CC=C(N)CC3)n2)cc1
InChIInChI=1S/C35H46N12O6/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/h1-8,10-12H,9,13-25,36H2,(H,38,48)(H,39,49)(H3,40,42,43,44,45,46)
InChIKeyPTBYMRQYAZZZOP-UHFFFAOYSA-N
XLogP3.50
TPSA244.66 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.83
LogP ≤ 53.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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 4-[[4-[(4-aminocyclohexa-1,3-dien-1-yl)amino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]benzamide?
The IUPAC name of 4-[[4-[(4-aminocyclohexa-1,3-dien-1-yl)amino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]benzamide (CID 71157567) is 4-[[4-[(4-aminocyclohexa-1,3-dien-1-yl)amino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]benzamide.
What is the SMILES notation for 4-[[4-[(4-aminocyclohexa-1,3-dien-1-yl)amino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]benzamide?
The canonical SMILES for 4-[[4-[(4-aminocyclohexa-1,3-dien-1-yl)amino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]benzamide is [N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(NC3=CC=C(N)CC3)n2)cc1.
What is the InChIKey of 4-[[4-[(4-aminocyclohexa-1,3-dien-1-yl)amino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]benzamide?
The InChIKey is PTBYMRQYAZZZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N12O6/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/h1-8,10-12H,9,13-25,36H2,(H,38,48)(H,39,49)(H3,40,42,43,44,45,46).
What are the key properties of 4-[[4-[(4-aminocyclohexa-1,3-dien-1-yl)amino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]benzamide?
4-[[4-[(4-aminocyclohexa-1,3-dien-1-yl)amino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]benzamide has a molecular weight of 730.83 g/mol, XLogP of 3.50, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-aminocyclohexa-1,3-dien-1-yl)amino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]benzamide is sourced from PubChem (CID 71157567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).