2-(3-ethynyl-4-pyridinyl)-3,6-dimethylimidazo[4,5-b]pyridine

C15H12N4 — CID 58056866

IUPAC2-(3-ethynyl-4-pyridinyl)-3,6-dimethylimidazo[4,5-b]pyridine
SMILESC#Cc1cnccc1-c1nc2cc(C)cnc2n1C
InChIInChI=1S/C15H12N4/c1-4-11-9-16-6-5-12(11)14-18-13-7-10(2)8-17-15(13)19(14)3/h1,5-9H,2-3H3
InChIKeyITQJOECMDZAXSP-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.32
Rot. Bonds1

About 2-(3-ethynyl-4-pyridinyl)-3,6-dimethylimidazo[4,5-b]pyridine

2-(3-ethynyl-4-pyridinyl)-3,6-dimethylimidazo[4,5-b]pyridine (PubChem CID 58056866) has the molecular formula C15H12N4 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-(3-ethynyl-4-pyridinyl)-3,6-dimethylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(3-ethynyl-4-pyridinyl)-3,6-dimethylimidazo[4,5-b]pyridine
PubChem CID58056866
Molecular FormulaC15H12N4
Molecular Weight248.29 g/mol
Exact Mass248.11
IUPAC Name2-(3-ethynyl-4-pyridinyl)-3,6-dimethylimidazo[4,5-b]pyridine
SMILESC#Cc1cnccc1-c1nc2cc(C)cnc2n1C
InChIInChI=1S/C15H12N4/c1-4-11-9-16-6-5-12(11)14-18-13-7-10(2)8-17-15(13)19(14)3/h1,5-9H,2-3H3
InChIKeyITQJOECMDZAXSP-UHFFFAOYSA-N
XLogP2.32
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynyl-4-pyridinyl)-3,6-dimethylimidazo[4,5-b]pyridine?
The IUPAC name of 2-(3-ethynyl-4-pyridinyl)-3,6-dimethylimidazo[4,5-b]pyridine (CID 58056866) is 2-(3-ethynyl-4-pyridinyl)-3,6-dimethylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(3-ethynyl-4-pyridinyl)-3,6-dimethylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-(3-ethynyl-4-pyridinyl)-3,6-dimethylimidazo[4,5-b]pyridine is C#Cc1cnccc1-c1nc2cc(C)cnc2n1C.
What is the InChIKey of 2-(3-ethynyl-4-pyridinyl)-3,6-dimethylimidazo[4,5-b]pyridine?
The InChIKey is ITQJOECMDZAXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4/c1-4-11-9-16-6-5-12(11)14-18-13-7-10(2)8-17-15(13)19(14)3/h1,5-9H,2-3H3.
What are the key properties of 2-(3-ethynyl-4-pyridinyl)-3,6-dimethylimidazo[4,5-b]pyridine?
2-(3-ethynyl-4-pyridinyl)-3,6-dimethylimidazo[4,5-b]pyridine has a molecular weight of 248.29 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynyl-4-pyridinyl)-3,6-dimethylimidazo[4,5-b]pyridine is sourced from PubChem (CID 58056866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).