3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile

C22H17F2N5O2 — CID 46061864

IUPAC3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile
SMILESCC(C)n1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2ccc(F)cc2F)c1=O
InChIInChI=1S/C22H17F2N5O2/c1-13(2)28-21(30)19-20(29(22(28)31)18-7-6-16(23)9-17(18)24)26-12-27(19)11-15-5-3-4-14(8-15)10-25/h3-9,12-13H,11H2,1-2H3
InChIKeyAZUHLQXVFWMSIW-UHFFFAOYSA-N
MW421.41 g/mol
LogP3.13
Rot. Bonds4

About 3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile

3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile (PubChem CID 46061864) has the molecular formula C22H17F2N5O2 and a molecular weight of 421.41 g/mol. Its IUPAC name is 3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile
PubChem CID46061864
Molecular FormulaC22H17F2N5O2
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Name3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile
SMILESCC(C)n1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2ccc(F)cc2F)c1=O
InChIInChI=1S/C22H17F2N5O2/c1-13(2)28-21(30)19-20(29(22(28)31)18-7-6-16(23)9-17(18)24)26-12-27(19)11-15-5-3-4-14(8-15)10-25/h3-9,12-13H,11H2,1-2H3
InChIKeyAZUHLQXVFWMSIW-UHFFFAOYSA-N
XLogP3.13
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile with MolForge

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Related Compounds

3-(2,4-difluorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047588
3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 46062036
3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863073
3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047584
3-(3,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 46047759
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione
CID 83280401
3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 42853153
3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863114
3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 42853027
3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863134
7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione
CID 46061125
methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate
CID 90488563

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile (CID 46061864) is 3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile is CC(C)n1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2ccc(F)cc2F)c1=O.
What is the InChIKey of 3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile?
The InChIKey is AZUHLQXVFWMSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O2/c1-13(2)28-21(30)19-20(29(22(28)31)18-7-6-16(23)9-17(18)24)26-12-27(19)11-15-5-3-4-14(8-15)10-25/h3-9,12-13H,11H2,1-2H3.
What are the key properties of 3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile?
3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile has a molecular weight of 421.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 46061864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).