6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine

C13H13BrClN5 — CID 79301903

IUPAC6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine
SMILESClCCc1nc2cc(Br)cnc2n1CCn1ccnc1
InChIInChI=1S/C13H13BrClN5/c14-10-7-11-13(17-8-10)20(12(18-11)1-2-15)6-5-19-4-3-16-9-19/h3-4,7-9H,1-2,5-6H2
InChIKeyXNIPOMUPDABPHF-UHFFFAOYSA-N
MW354.64 g/mol
LogP2.87
Rot. Bonds5

About 6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine

6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine (PubChem CID 79301903) has the molecular formula C13H13BrClN5 and a molecular weight of 354.64 g/mol. Its IUPAC name is 6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine
PubChem CID79301903
Molecular FormulaC13H13BrClN5
Molecular Weight354.64 g/mol
Exact Mass353.00
IUPAC Name6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine
SMILESClCCc1nc2cc(Br)cnc2n1CCn1ccnc1
InChIInChI=1S/C13H13BrClN5/c14-10-7-11-13(17-8-10)20(12(18-11)1-2-15)6-5-19-4-3-16-9-19/h3-4,7-9H,1-2,5-6H2
InChIKeyXNIPOMUPDABPHF-UHFFFAOYSA-N
XLogP2.87
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.64
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-(2-chloroethyl)-3-(1-imidazol-1-ylpropan-2-yl)imidazo[4,5-b]pyridine
CID 79278608
3-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-N,N-diethylpropan-1-amine
CID 79280592
6-bromo-2-(2-chloroethyl)-3-[2-(2-methylpyrazol-3-yl)ethyl]imidazo[4,5-b]pyridine
CID 103008938
6-bromo-2-(2-chloroethyl)-3-(2-methylpropyl)imidazo[4,5-b]pyridine
CID 79302094
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 66086160
6-bromo-2-(2-chloroethyl)-3-(2-cyclopentylethyl)imidazo[4,5-b]pyridine
CID 79302391
5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole
CID 55139198
N-[2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-N-methylpropan-2-amine
CID 79302404
4-[2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,3-thiazole
CID 79302623
6-bromo-2-(2-chloroethyl)-3-[(2-methylpyrazol-3-yl)methyl]imidazo[4,5-b]pyridine
CID 79302336
6-bromo-2-(2-chloroethyl)-3-(3-ethoxypropyl)imidazo[4,5-b]pyridine
CID 79302095
6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole
CID 115471182

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine (CID 79301903) is 6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine is ClCCc1nc2cc(Br)cnc2n1CCn1ccnc1.
What is the InChIKey of 6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine?
The InChIKey is XNIPOMUPDABPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN5/c14-10-7-11-13(17-8-10)20(12(18-11)1-2-15)6-5-19-4-3-16-9-19/h3-4,7-9H,1-2,5-6H2.
What are the key properties of 6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine?
6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine has a molecular weight of 354.64 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 79301903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).