1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione

C25H23FN4O4 — CID 42862902

IUPAC1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione
SMILESCOc1ccc(C(=O)Cn2cnc3c2c(=O)n(C2CCCC2)c(=O)n3-c2cccc(F)c2)cc1
InChIInChI=1S/C25H23FN4O4/c1-34-20-11-9-16(10-12-20)21(31)14-28-15-27-23-22(28)24(32)30(18-6-2-3-7-18)25(33)29(23)19-8-4-5-17(26)13-19/h4-5,8-13,15,18H,2-3,6-7,14H2,1H3
InChIKeyYGHQZCHZFYTVQU-UHFFFAOYSA-N
MW462.48 g/mol
LogP3.49
Rot. Bonds6

About 1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione

1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione (PubChem CID 42862902) has the molecular formula C25H23FN4O4 and a molecular weight of 462.48 g/mol. Its IUPAC name is 1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione
PubChem CID42862902
Molecular FormulaC25H23FN4O4
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Name1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione
SMILESCOc1ccc(C(=O)Cn2cnc3c2c(=O)n(C2CCCC2)c(=O)n3-c2cccc(F)c2)cc1
InChIInChI=1S/C25H23FN4O4/c1-34-20-11-9-16(10-12-20)21(31)14-28-15-27-23-22(28)24(32)30(18-6-2-3-7-18)25(33)29(23)19-8-4-5-17(26)13-19/h4-5,8-13,15,18H,2-3,6-7,14H2,1H3
InChIKeyYGHQZCHZFYTVQU-UHFFFAOYSA-N
XLogP3.49
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione with MolForge

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Related Compounds

3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione
CID 42862891
1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 42862896
1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061097
1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 42862764
1-cyclopentyl-3-(3-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 83290209
7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 42862842
3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061463
7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061209
7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 42862831
1-cyclopropyl-3-(4-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purine-2,6-dione
CID 46062341
1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione
CID 42863288
3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060894

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione (CID 42862902) is 1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione is COc1ccc(C(=O)Cn2cnc3c2c(=O)n(C2CCCC2)c(=O)n3-c2cccc(F)c2)cc1.
What is the InChIKey of 1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione?
The InChIKey is YGHQZCHZFYTVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4/c1-34-20-11-9-16(10-12-20)21(31)14-28-15-27-23-22(28)24(32)30(18-6-2-3-7-18)25(33)29(23)19-8-4-5-17(26)13-19/h4-5,8-13,15,18H,2-3,6-7,14H2,1H3.
What are the key properties of 1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione?
1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione has a molecular weight of 462.48 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 42862902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).