2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride

C17H15BrClN5 — CID 171151405

IUPAC2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride
SMILESCN(C)c1ccc(C=C(C#N)c2nc3ncc(Br)cc3[nH]2)cc1.Cl
InChIInChI=1S/C17H14BrN5.ClH/c1-23(2)14-5-3-11(4-6-14)7-12(9-19)16-21-15-8-13(18)10-20-17(15)22-16;/h3-8,10H,1-2H3,(H,20,21,22);1H
InChIKeyXJWGXQHHEJAEIV-UHFFFAOYSA-N
MW404.70 g/mol
LogP4.27
Rot. Bonds3

About 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride

2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride (PubChem CID 171151405) has the molecular formula C17H15BrClN5 and a molecular weight of 404.70 g/mol. Its IUPAC name is 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride
PubChem CID171151405
Molecular FormulaC17H15BrClN5
Molecular Weight404.70 g/mol
Exact Mass403.02
IUPAC Name2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride
SMILESCN(C)c1ccc(C=C(C#N)c2nc3ncc(Br)cc3[nH]2)cc1.Cl
InChIInChI=1S/C17H14BrN5.ClH/c1-23(2)14-5-3-11(4-6-14)7-12(9-19)16-21-15-8-13(18)10-20-17(15)22-16;/h3-8,10H,1-2H3,(H,20,21,22);1H
InChIKeyXJWGXQHHEJAEIV-UHFFFAOYSA-N
XLogP4.27
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.70
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride?
The IUPAC name of 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride (CID 171151405) is 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride.
What is the SMILES notation for 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride?
The canonical SMILES for 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride is CN(C)c1ccc(C=C(C#N)c2nc3ncc(Br)cc3[nH]2)cc1.Cl.
What is the InChIKey of 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride?
The InChIKey is XJWGXQHHEJAEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5.ClH/c1-23(2)14-5-3-11(4-6-14)7-12(9-19)16-21-15-8-13(18)10-20-17(15)22-16;/h3-8,10H,1-2H3,(H,20,21,22);1H.
What are the key properties of 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride?
2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride has a molecular weight of 404.70 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 171151405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).