4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzonitrile

C22H21N5 — CID 118723888

IUPAC4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzonitrile
SMILESCN1CCN(c2ccc(-c3cncc(-c4ccc(C#N)cc4)n3)cc2)CC1
InChIInChI=1S/C22H21N5/c1-26-10-12-27(13-11-26)20-8-6-19(7-9-20)22-16-24-15-21(25-22)18-4-2-17(14-23)3-5-18/h2-9,15-16H,10-13H2,1H3
InChIKeyYWPJAESKSOXRRM-UHFFFAOYSA-N
MW355.45 g/mol
LogP3.43
Rot. Bonds3

About 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzonitrile

4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzonitrile (PubChem CID 118723888) has the molecular formula C22H21N5 and a molecular weight of 355.45 g/mol. Its IUPAC name is 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzonitrile
PubChem CID118723888
Molecular FormulaC22H21N5
Molecular Weight355.45 g/mol
Exact Mass355.18
IUPAC Name4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzonitrile
SMILESCN1CCN(c2ccc(-c3cncc(-c4ccc(C#N)cc4)n3)cc2)CC1
InChIInChI=1S/C22H21N5/c1-26-10-12-27(13-11-26)20-8-6-19(7-9-20)22-16-24-15-21(25-22)18-4-2-17(14-23)3-5-18/h2-9,15-16H,10-13H2,1H3
InChIKeyYWPJAESKSOXRRM-UHFFFAOYSA-N
XLogP3.43
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzonitrile?
The IUPAC name of 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzonitrile (CID 118723888) is 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzonitrile?
The canonical SMILES for 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzonitrile is CN1CCN(c2ccc(-c3cncc(-c4ccc(C#N)cc4)n3)cc2)CC1.
What is the InChIKey of 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzonitrile?
The InChIKey is YWPJAESKSOXRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5/c1-26-10-12-27(13-11-26)20-8-6-19(7-9-20)22-16-24-15-21(25-22)18-4-2-17(14-23)3-5-18/h2-9,15-16H,10-13H2,1H3.
What are the key properties of 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzonitrile?
4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzonitrile has a molecular weight of 355.45 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 118723888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).