3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile

C21H16FN5O2 — CID 46062036

IUPAC3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESCCn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C21H16FN5O2/c1-2-26-20(28)18-19(27(21(26)29)17-8-6-16(22)7-9-17)24-13-25(18)12-15-5-3-4-14(10-15)11-23/h3-10,13H,2,12H2,1H3
InChIKeyKDJOOACWHQNVOK-UHFFFAOYSA-N
MW389.39 g/mol
LogP2.43
Rot. Bonds4

About 3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile

3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile (PubChem CID 46062036) has the molecular formula C21H16FN5O2 and a molecular weight of 389.39 g/mol. Its IUPAC name is 3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
PubChem CID46062036
Molecular FormulaC21H16FN5O2
Molecular Weight389.39 g/mol
Exact Mass389.13
IUPAC Name3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESCCn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C21H16FN5O2/c1-2-26-20(28)18-19(27(21(26)29)17-8-6-16(22)7-9-17)24-13-25(18)12-15-5-3-4-14(10-15)11-23/h3-10,13H,2,12H2,1H3
InChIKeyKDJOOACWHQNVOK-UHFFFAOYSA-N
XLogP2.43
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047354
1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
CID 46061023
7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione
CID 46047031
3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile
CID 46061864
1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46061793
1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 42853191
7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060732
1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46061280
1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047479
3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863073
1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione
CID 46061102
7-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
CID 46047518

Frequently Asked Questions

What is the IUPAC name of 3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The IUPAC name of 3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile (CID 46062036) is 3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile is CCn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The InChIKey is KDJOOACWHQNVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2/c1-2-26-20(28)18-19(27(21(26)29)17-8-6-16(22)7-9-17)24-13-25(18)12-15-5-3-4-14(10-15)11-23/h3-10,13H,2,12H2,1H3.
What are the key properties of 3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile?
3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile has a molecular weight of 389.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 46062036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).