2-(3,4-dimethoxyphenyl)-7-(2-pyridin-3-ylethynyl)-5H-pyrrolo[2,3-b]pyrazine

C21H16N4O2 — CID 155516193

IUPAC2-(3,4-dimethoxyphenyl)-7-(2-pyridin-3-ylethynyl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1ccc(-c2cnc3[nH]cc(C#Cc4cccnc4)c3n2)cc1OC
InChIInChI=1S/C21H16N4O2/c1-26-18-8-7-15(10-19(18)27-2)17-13-24-21-20(25-17)16(12-23-21)6-5-14-4-3-9-22-11-14/h3-4,7-13H,1-2H3,(H,23,24)
InChIKeyRPJDELGPVRIORQ-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.44
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-7-(2-pyridin-3-ylethynyl)-5H-pyrrolo[2,3-b]pyrazine

2-(3,4-dimethoxyphenyl)-7-(2-pyridin-3-ylethynyl)-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 155516193) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-7-(2-pyridin-3-ylethynyl)-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-7-(2-pyridin-3-ylethynyl)-5H-pyrrolo[2,3-b]pyrazine
PubChem CID155516193
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name2-(3,4-dimethoxyphenyl)-7-(2-pyridin-3-ylethynyl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1ccc(-c2cnc3[nH]cc(C#Cc4cccnc4)c3n2)cc1OC
InChIInChI=1S/C21H16N4O2/c1-26-18-8-7-15(10-19(18)27-2)17-13-24-21-20(25-17)16(12-23-21)6-5-14-4-3-9-22-11-14/h3-4,7-13H,1-2H3,(H,23,24)
InChIKeyRPJDELGPVRIORQ-UHFFFAOYSA-N
XLogP3.44
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-7-(2-pyridin-3-ylethynyl)-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-7-(2-pyridin-3-ylethynyl)-5H-pyrrolo[2,3-b]pyrazine (CID 155516193) is 2-(3,4-dimethoxyphenyl)-7-(2-pyridin-3-ylethynyl)-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-7-(2-pyridin-3-ylethynyl)-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-7-(2-pyridin-3-ylethynyl)-5H-pyrrolo[2,3-b]pyrazine is COc1ccc(-c2cnc3[nH]cc(C#Cc4cccnc4)c3n2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-7-(2-pyridin-3-ylethynyl)-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is RPJDELGPVRIORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-26-18-8-7-15(10-19(18)27-2)17-13-24-21-20(25-17)16(12-23-21)6-5-14-4-3-9-22-11-14/h3-4,7-13H,1-2H3,(H,23,24).
What are the key properties of 2-(3,4-dimethoxyphenyl)-7-(2-pyridin-3-ylethynyl)-5H-pyrrolo[2,3-b]pyrazine?
2-(3,4-dimethoxyphenyl)-7-(2-pyridin-3-ylethynyl)-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 356.39 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-7-(2-pyridin-3-ylethynyl)-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 155516193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).