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

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Related Compounds

3-fluoro-2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 166605286
3-fluoro-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 166605263
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 112857944
2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile
CID 175744294
2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 171327378
4-(2-fluorophenoxy)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 24715570
3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile
CID 58824140
4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343620
2-fluoro-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543726
2-fluoro-6-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 166605489
1-(2-bromo-6-fluorophenyl)-4-methylpiperazine
CID 139569555
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190

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).