3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile

C20H24FN7 — CID 166605404

IUPAC3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
SMILESCN1CCN(c2cc(N3CCN(c4c(F)cccc4C#N)CC3)ncn2)CC1
InChIInChI=1S/C20H24FN7/c1-25-5-7-26(8-6-25)18-13-19(24-15-23-18)27-9-11-28(12-10-27)20-16(14-22)3-2-4-17(20)21/h2-4,13,15H,5-12H2,1H3
InChIKeyWYGRBOOLFGHKNH-UHFFFAOYSA-N
MW381.46 g/mol
LogP1.57
Rot. Bonds3

About 3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile

3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile (PubChem CID 166605404) has the molecular formula C20H24FN7 and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
PubChem CID166605404
Molecular FormulaC20H24FN7
Molecular Weight381.46 g/mol
Exact Mass381.21
IUPAC Name3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
SMILESCN1CCN(c2cc(N3CCN(c4c(F)cccc4C#N)CC3)ncn2)CC1
InChIInChI=1S/C20H24FN7/c1-25-5-7-26(8-6-25)18-13-19(24-15-23-18)27-9-11-28(12-10-27)20-16(14-22)3-2-4-17(20)21/h2-4,13,15H,5-12H2,1H3
InChIKeyWYGRBOOLFGHKNH-UHFFFAOYSA-N
XLogP1.57
TPSA62.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile (CID 166605404) is 3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile is CN1CCN(c2cc(N3CCN(c4c(F)cccc4C#N)CC3)ncn2)CC1.
What is the InChIKey of 3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The InChIKey is WYGRBOOLFGHKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7/c1-25-5-7-26(8-6-25)18-13-19(24-15-23-18)27-9-11-28(12-10-27)20-16(14-22)3-2-4-17(20)21/h2-4,13,15H,5-12H2,1H3.
What are the key properties of 3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile has a molecular weight of 381.46 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 166605404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).