4-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]benzonitrile

C18H19N7 — CID 154853567

IUPAC4-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]benzonitrile
SMILESCn1cnc2c(N3CCN(Cc4ccc(C#N)cc4)CC3)ncnc21
InChIInChI=1S/C18H19N7/c1-23-13-22-16-17(23)20-12-21-18(16)25-8-6-24(7-9-25)11-15-4-2-14(10-19)3-5-15/h2-5,12-13H,6-9,11H2,1H3
InChIKeySFKSTILLXCLCHQ-UHFFFAOYSA-N
MW333.40 g/mol
LogP1.56
Rot. Bonds3

About 4-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]benzonitrile

4-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 154853567) has the molecular formula C18H19N7 and a molecular weight of 333.40 g/mol. Its IUPAC name is 4-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]benzonitrile
PubChem CID154853567
Molecular FormulaC18H19N7
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Name4-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]benzonitrile
SMILESCn1cnc2c(N3CCN(Cc4ccc(C#N)cc4)CC3)ncnc21
InChIInChI=1S/C18H19N7/c1-23-13-22-16-17(23)20-12-21-18(16)25-8-6-24(7-9-25)11-15-4-2-14(10-19)3-5-15/h2-5,12-13H,6-9,11H2,1H3
InChIKeySFKSTILLXCLCHQ-UHFFFAOYSA-N
XLogP1.56
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(9-methylpurin-6-yl)piperazin-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

9-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]purine
CID 154853569
4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile
CID 9109446
4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 51260467
6-(azetidin-1-yl)-9-methylpurine
CID 147079717
3-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]-1,2-benzoxazole
CID 171998721
4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 133290411
7-methyl-6-[4-(9-methylpurin-6-yl)piperazin-1-yl]purine
CID 154853679
4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile
CID 47052709
4-[4-(9-methylpurin-6-yl)piperazin-1-yl]quinazoline
CID 154853696
9-ethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purine
CID 166601592
4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 18150328
4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile
CID 131976859

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]benzonitrile (CID 154853567) is 4-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]benzonitrile is Cn1cnc2c(N3CCN(Cc4ccc(C#N)cc4)CC3)ncnc21.
What is the InChIKey of 4-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is SFKSTILLXCLCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7/c1-23-13-22-16-17(23)20-12-21-18(16)25-8-6-24(7-9-25)11-15-4-2-14(10-19)3-5-15/h2-5,12-13H,6-9,11H2,1H3.
What are the key properties of 4-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]benzonitrile?
4-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 333.40 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 154853567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).