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3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile

C22H18N4O2 — CID 139347521

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile
SMILESCc1cc(C(=O)N2CCn3c(C#Cc4cccc(C#N)c4)cnc3C2)oc1C
InChIInChI=1S/C22H18N4O2/c1-15-10-20(28-16(15)2)22(27)25-8-9-26-19(13-24-21(26)14-25)7-6-17-4-3-5-18(11-17)12-23/h3-5,10-11,13H,8-9,14H2,1-2H3
InChIKeyBOBYFIQHYPNVIU-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.02
Rot. Bonds1

About 3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile

3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile (PubChem CID 139347521) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile
PubChem CID139347521
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile
SMILESCc1cc(C(=O)N2CCn3c(C#Cc4cccc(C#N)c4)cnc3C2)oc1C
InChIInChI=1S/C22H18N4O2/c1-15-10-20(28-16(15)2)22(27)25-8-9-26-19(13-24-21(26)14-25)7-6-17-4-3-5-18(11-17)12-23/h3-5,10-11,13H,8-9,14H2,1-2H3
InChIKeyBOBYFIQHYPNVIU-UHFFFAOYSA-N
XLogP3.02
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
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 3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile?
The IUPAC name of 3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile (CID 139347521) is 3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile?
The canonical SMILES for 3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile is Cc1cc(C(=O)N2CCn3c(C#Cc4cccc(C#N)c4)cnc3C2)oc1C.
What is the InChIKey of 3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile?
The InChIKey is BOBYFIQHYPNVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-15-10-20(28-16(15)2)22(27)25-8-9-26-19(13-24-21(26)14-25)7-6-17-4-3-5-18(11-17)12-23/h3-5,10-11,13H,8-9,14H2,1-2H3.
What are the key properties of 3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile?
3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile has a molecular weight of 370.41 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile is sourced from PubChem (CID 139347521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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