3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile

C25H22ClN5O2 — CID 42863114

IUPAC3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cnc3c2c(=O)n(C2CCCCC2)c(=O)n3-c2ccccc2Cl)c1
InChIInChI=1S/C25H22ClN5O2/c26-20-11-4-5-12-21(20)31-23-22(24(32)30(25(31)33)19-9-2-1-3-10-19)29(16-28-23)15-18-8-6-7-17(13-18)14-27/h4-8,11-13,16,19H,1-3,9-10,15H2
InChIKeyLJBIODDBULIRJP-UHFFFAOYSA-N
MW459.94 g/mol
LogP4.43
Rot. Bonds4

About 3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile

3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile (PubChem CID 42863114) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
PubChem CID42863114
Molecular FormulaC25H22ClN5O2
Molecular Weight459.94 g/mol
Exact Mass459.15
IUPAC Name3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cnc3c2c(=O)n(C2CCCCC2)c(=O)n3-c2ccccc2Cl)c1
InChIInChI=1S/C25H22ClN5O2/c26-20-11-4-5-12-21(20)31-23-22(24(32)30(25(31)33)19-9-2-1-3-10-19)29(16-28-23)15-18-8-6-7-17(13-18)14-27/h4-8,11-13,16,19H,1-3,9-10,15H2
InChIKeyLJBIODDBULIRJP-UHFFFAOYSA-N
XLogP4.43
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile with MolForge

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Related Compounds

7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione
CID 46060807
7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)purine-2,6-dione
CID 46060822
methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate
CID 42863116
7-benzyl-1-cyclopentyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862792
3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060894
7-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 46061753
7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862789
3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863073
3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863134
3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46158861
3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile
CID 46061864
1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060926

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile (CID 42863114) is 3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile is N#Cc1cccc(Cn2cnc3c2c(=O)n(C2CCCCC2)c(=O)n3-c2ccccc2Cl)c1.
What is the InChIKey of 3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The InChIKey is LJBIODDBULIRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c26-20-11-4-5-12-21(20)31-23-22(24(32)30(25(31)33)19-9-2-1-3-10-19)29(16-28-23)15-18-8-6-7-17(13-18)14-27/h4-8,11-13,16,19H,1-3,9-10,15H2.
What are the key properties of 3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile?
3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile has a molecular weight of 459.94 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 42863114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).