4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile

C19H22N6 — CID 126893849

IUPAC4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC(N3CCN(c4ncccn4)CC3)C2)cc1
InChIInChI=1S/C19H22N6/c20-12-16-2-4-17(5-3-16)13-23-14-18(15-23)24-8-10-25(11-9-24)19-21-6-1-7-22-19/h1-7,18H,8-11,13-15H2
InChIKeyQZAXKNOCLHEXIF-UHFFFAOYSA-N
MW334.43 g/mol
LogP1.35
Rot. Bonds4

About 4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile

4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile (PubChem CID 126893849) has the molecular formula C19H22N6 and a molecular weight of 334.43 g/mol. Its IUPAC name is 4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile
PubChem CID126893849
Molecular FormulaC19H22N6
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC Name4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC(N3CCN(c4ncccn4)CC3)C2)cc1
InChIInChI=1S/C19H22N6/c20-12-16-2-4-17(5-3-16)13-23-14-18(15-23)24-8-10-25(11-9-24)19-21-6-1-7-22-19/h1-7,18H,8-11,13-15H2
InChIKeyQZAXKNOCLHEXIF-UHFFFAOYSA-N
XLogP1.35
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]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

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzonitrile
CID 25248763
4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-1,3-oxazole
CID 126893977
4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile
CID 55525037
4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 77078967
1-methyl-4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]pyrimidin-2-one
CID 126893933
2-cyclopropyl-4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]pyrimidine
CID 126893944
2-[4-[1-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]piperazin-1-yl]pyrimidine
CID 126894005
2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
CID 126893848
4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile
CID 171335414
5-methyl-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-1,2,4-oxadiazole
CID 126893851
4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile
CID 35870212
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392884

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile (CID 126893849) is 4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CC(N3CCN(c4ncccn4)CC3)C2)cc1.
What is the InChIKey of 4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile?
The InChIKey is QZAXKNOCLHEXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6/c20-12-16-2-4-17(5-3-16)13-23-14-18(15-23)24-8-10-25(11-9-24)19-21-6-1-7-22-19/h1-7,18H,8-11,13-15H2.
What are the key properties of 4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile?
4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile has a molecular weight of 334.43 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 126893849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).