2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine

C16H17ClN4 — CID 81141754

IUPAC2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(C(C)Cl)n(CCc3cccnc3)c2n1
InChIInChI=1S/C16H17ClN4/c1-11-5-6-14-16(19-11)21(15(20-14)12(2)17)9-7-13-4-3-8-18-10-13/h3-6,8,10,12H,7,9H2,1-2H3
InChIKeyVZOINXVPDQFABW-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.68
Rot. Bonds4

About 2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine

2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine (PubChem CID 81141754) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine
PubChem CID81141754
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(C(C)Cl)n(CCc3cccnc3)c2n1
InChIInChI=1S/C16H17ClN4/c1-11-5-6-14-16(19-11)21(15(20-14)12(2)17)9-7-13-4-3-8-18-10-13/h3-6,8,10,12H,7,9H2,1-2H3
InChIKeyVZOINXVPDQFABW-UHFFFAOYSA-N
XLogP3.68
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine (CID 81141754) is 2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine is Cc1ccc2nc(C(C)Cl)n(CCc3cccnc3)c2n1.
What is the InChIKey of 2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine?
The InChIKey is VZOINXVPDQFABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-11-5-6-14-16(19-11)21(15(20-14)12(2)17)9-7-13-4-3-8-18-10-13/h3-6,8,10,12H,7,9H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine?
2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine has a molecular weight of 300.79 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 81141754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).