2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile

C26H25N5O3 — CID 46061878

IUPAC2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile
SMILESCc1cccc(C)c1-n1c(=O)n(CC2CCCO2)c(=O)c2c1ncn2Cc1ccccc1C#N
InChIInChI=1S/C26H25N5O3/c1-17-7-5-8-18(2)22(17)31-24-23(25(32)30(26(31)33)15-21-11-6-12-34-21)29(16-28-24)14-20-10-4-3-9-19(20)13-27/h3-5,7-10,16,21H,6,11-12,14-15H2,1-2H3
InChIKeyDSAWNTSPZMIIPV-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.06
Rot. Bonds5

About 2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile

2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile (PubChem CID 46061878) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile
PubChem CID46061878
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile
SMILESCc1cccc(C)c1-n1c(=O)n(CC2CCCO2)c(=O)c2c1ncn2Cc1ccccc1C#N
InChIInChI=1S/C26H25N5O3/c1-17-7-5-8-18(2)22(17)31-24-23(25(32)30(26(31)33)15-21-11-6-12-34-21)29(16-28-24)14-20-10-4-3-9-19(20)13-27/h3-5,7-10,16,21H,6,11-12,14-15H2,1-2H3
InChIKeyDSAWNTSPZMIIPV-UHFFFAOYSA-N
XLogP3.06
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile (CID 46061878) is 2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile is Cc1cccc(C)c1-n1c(=O)n(CC2CCCO2)c(=O)c2c1ncn2Cc1ccccc1C#N.
What is the InChIKey of 2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile?
The InChIKey is DSAWNTSPZMIIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-17-7-5-8-18(2)22(17)31-24-23(25(32)30(26(31)33)15-21-11-6-12-34-21)29(16-28-24)14-20-10-4-3-9-19(20)13-27/h3-5,7-10,16,21H,6,11-12,14-15H2,1-2H3.
What are the key properties of 2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile?
2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile has a molecular weight of 455.52 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 46061878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).