3-[[9-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile

C25H26N8O — CID 23917732

IUPAC3-[[9-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile
SMILESCCn1cnc2c(Nc3cccc(C#N)c3)nc(N3CCN(c4ccc(OC)cc4)CC3)nc21
InChIInChI=1S/C25H26N8O/c1-3-31-17-27-22-23(28-19-6-4-5-18(15-19)16-26)29-25(30-24(22)31)33-13-11-32(12-14-33)20-7-9-21(34-2)10-8-20/h4-10,15,17H,3,11-14H2,1-2H3,(H,28,29,30)
InChIKeyPNKSLWYJAHOIJT-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.80
Rot. Bonds6

About 3-[[9-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile

3-[[9-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile (PubChem CID 23917732) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is 3-[[9-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[9-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile
PubChem CID23917732
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name3-[[9-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile
SMILESCCn1cnc2c(Nc3cccc(C#N)c3)nc(N3CCN(c4ccc(OC)cc4)CC3)nc21
InChIInChI=1S/C25H26N8O/c1-3-31-17-27-22-23(28-19-6-4-5-18(15-19)16-26)29-25(30-24(22)31)33-13-11-32(12-14-33)20-7-9-21(34-2)10-8-20/h4-10,15,17H,3,11-14H2,1-2H3,(H,28,29,30)
InChIKeyPNKSLWYJAHOIJT-UHFFFAOYSA-N
XLogP3.80
TPSA95.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-[[9-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]purin-6-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

(E)-N-[3-[[9-ethyl-2-(4-ethylpiperazin-1-yl)purin-6-yl]amino]phenyl]-3-phenylprop-2-enamide
CID 162648970
6-anilino-9-ethylpurine-2-carbonitrile
CID 68620644
(2R)-2-[[9-ethyl-6-(3-methoxyanilino)purin-2-yl]amino]butan-1-ol
CID 21039974
N-[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-9-ethylpurin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide
CID 162646306
3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866956
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)pteridin-4-amine
CID 16820883
2-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)pteridin-4-amine
CID 16820881
3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112909594
N-(3-methoxyphenyl)-1-methyl-6-(4-propylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 50795196
2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117084514
N-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine
CID 10429330
2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117086323

Frequently Asked Questions

What is the IUPAC name of 3-[[9-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile?
The IUPAC name of 3-[[9-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile (CID 23917732) is 3-[[9-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[9-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile?
The canonical SMILES for 3-[[9-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile is CCn1cnc2c(Nc3cccc(C#N)c3)nc(N3CCN(c4ccc(OC)cc4)CC3)nc21.
What is the InChIKey of 3-[[9-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile?
The InChIKey is PNKSLWYJAHOIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c1-3-31-17-27-22-23(28-19-6-4-5-18(15-19)16-26)29-25(30-24(22)31)33-13-11-32(12-14-33)20-7-9-21(34-2)10-8-20/h4-10,15,17H,3,11-14H2,1-2H3,(H,28,29,30).
What are the key properties of 3-[[9-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile?
3-[[9-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile has a molecular weight of 454.54 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]purin-6-yl]amino]benzonitrile is sourced from PubChem (CID 23917732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).