3-[5-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexane;ethane

C24H33N5 — CID 145049381

IUPAC3-[5-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexane;ethane
SMILESCC.CC.Cc1ccc(C)n1-c1cccc(-c2cnc(N3CC4CC4C3)cn2)n1
InChIInChI=1S/C20H21N5.2C2H6/c1-13-6-7-14(2)25(13)19-5-3-4-17(23-19)18-9-22-20(10-21-18)24-11-15-8-16(15)12-24;2*1-2/h3-7,9-10,15-16H,8,11-12H2,1-2H3;2*1-2H3
InChIKeyOKSIYXFORXOIFE-UHFFFAOYSA-N
MW391.56 g/mol
LogP5.45
Rot. Bonds3

About 3-[5-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexane;ethane

3-[5-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexane;ethane (PubChem CID 145049381) has the molecular formula C24H33N5 and a molecular weight of 391.56 g/mol. Its IUPAC name is 3-[5-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexane;ethane.

Molecular Properties

Compound Name3-[5-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexane;ethane
PubChem CID145049381
Molecular FormulaC24H33N5
Molecular Weight391.56 g/mol
Exact Mass391.27
IUPAC Name3-[5-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexane;ethane
SMILESCC.CC.Cc1ccc(C)n1-c1cccc(-c2cnc(N3CC4CC4C3)cn2)n1
InChIInChI=1S/C20H21N5.2C2H6/c1-13-6-7-14(2)25(13)19-5-3-4-17(23-19)18-9-22-20(10-21-18)24-11-15-8-16(15)12-24;2*1-2/h3-7,9-10,15-16H,8,11-12H2,1-2H3;2*1-2H3
InChIKeyOKSIYXFORXOIFE-UHFFFAOYSA-N
XLogP5.45
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexane;ethane?
The IUPAC name of 3-[5-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexane;ethane (CID 145049381) is 3-[5-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexane;ethane.
What is the SMILES notation for 3-[5-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexane;ethane?
The canonical SMILES for 3-[5-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexane;ethane is CC.CC.Cc1ccc(C)n1-c1cccc(-c2cnc(N3CC4CC4C3)cn2)n1.
What is the InChIKey of 3-[5-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexane;ethane?
The InChIKey is OKSIYXFORXOIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5.2C2H6/c1-13-6-7-14(2)25(13)19-5-3-4-17(23-19)18-9-22-20(10-21-18)24-11-15-8-16(15)12-24;2*1-2/h3-7,9-10,15-16H,8,11-12H2,1-2H3;2*1-2H3.
What are the key properties of 3-[5-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexane;ethane?
3-[5-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexane;ethane has a molecular weight of 391.56 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexane;ethane is sourced from PubChem (CID 145049381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).