2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile

C27H20ClN5O2 — CID 46062062

IUPAC2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cnc2c1c(=O)n(CCc1ccccc1)c(=O)n2-c1ccc(Cl)cc1
InChIInChI=1S/C27H20ClN5O2/c28-22-10-12-23(13-11-22)33-25-24(31(18-30-25)17-21-9-5-4-8-20(21)16-29)26(34)32(27(33)35)15-14-19-6-2-1-3-7-19/h1-13,18H,14-15,17H2
InChIKeyWAYALLBDZZYERU-UHFFFAOYSA-N
MW481.94 g/mol
LogP4.16
Rot. Bonds6

About 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile

2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile (PubChem CID 46062062) has the molecular formula C27H20ClN5O2 and a molecular weight of 481.94 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile
PubChem CID46062062
Molecular FormulaC27H20ClN5O2
Molecular Weight481.94 g/mol
Exact Mass481.13
IUPAC Name2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cnc2c1c(=O)n(CCc1ccccc1)c(=O)n2-c1ccc(Cl)cc1
InChIInChI=1S/C27H20ClN5O2/c28-22-10-12-23(13-11-22)33-25-24(31(18-30-25)17-21-9-5-4-8-20(21)16-29)26(34)32(27(33)35)15-14-19-6-2-1-3-7-19/h1-13,18H,14-15,17H2
InChIKeyWAYALLBDZZYERU-UHFFFAOYSA-N
XLogP4.16
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile (CID 46062062) is 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1cnc2c1c(=O)n(CCc1ccccc1)c(=O)n2-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile?
The InChIKey is WAYALLBDZZYERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O2/c28-22-10-12-23(13-11-22)33-25-24(31(18-30-25)17-21-9-5-4-8-20(21)16-29)26(34)32(27(33)35)15-14-19-6-2-1-3-7-19/h1-13,18H,14-15,17H2.
What are the key properties of 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile?
2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile has a molecular weight of 481.94 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 46062062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).