3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile

C22H22N6 — CID 112881001

IUPAC3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESCN1CCN(c2cc(Nc3cccc(C#N)c3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H22N6/c1-27-10-12-28(13-11-27)21-15-20(24-19-9-5-6-17(14-19)16-23)25-22(26-21)18-7-3-2-4-8-18/h2-9,14-15H,10-13H2,1H3,(H,24,25,26)
InChIKeyOKLKXGGRABDZLM-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.51
Rot. Bonds4

About 3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile

3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112881001) has the molecular formula C22H22N6 and a molecular weight of 370.46 g/mol. Its IUPAC name is 3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112881001
Molecular FormulaC22H22N6
Molecular Weight370.46 g/mol
Exact Mass370.19
IUPAC Name3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESCN1CCN(c2cc(Nc3cccc(C#N)c3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H22N6/c1-27-10-12-28(13-11-27)21-15-20(24-19-9-5-6-17(14-19)16-23)25-22(26-21)18-7-3-2-4-8-18/h2-9,14-15H,10-13H2,1H3,(H,24,25,26)
InChIKeyOKLKXGGRABDZLM-UHFFFAOYSA-N
XLogP3.51
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112880150
3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881144
3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881724
N-(3,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-amine
CID 112880969
N-(2,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-amine
CID 112880967
3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 112852979
4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881110
1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112881688
6-(4-ethylpiperazin-1-yl)-N-(3-methoxyphenyl)-2-phenylpyrimidin-4-amine
CID 112881049
3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112931834
3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866956
6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide
CID 112854430

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile (CID 112881001) is 3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile is CN1CCN(c2cc(Nc3cccc(C#N)c3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is OKLKXGGRABDZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6/c1-27-10-12-28(13-11-27)21-15-20(24-19-9-5-6-17(14-19)16-23)25-22(26-21)18-7-3-2-4-8-18/h2-9,14-15H,10-13H2,1H3,(H,24,25,26).
What are the key properties of 3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 370.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112881001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).