1-cyclopentyl-3-(3-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

C24H20F4N4O2 — CID 83290209

IUPAC1-cyclopentyl-3-(3-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccc(C(F)(F)F)cc2)n(-c2cccc(F)c2)c(=O)n1C1CCCC1
InChIInChI=1S/C24H20F4N4O2/c25-17-4-3-7-19(12-17)31-21-20(22(33)32(23(31)34)18-5-1-2-6-18)30(14-29-21)13-15-8-10-16(11-9-15)24(26,27)28/h3-4,7-12,14,18H,1-2,5-6,13H2
InChIKeyWUQJTQPXPORJED-UHFFFAOYSA-N
MW472.44 g/mol
LogP4.67
Rot. Bonds4

About 1-cyclopentyl-3-(3-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

1-cyclopentyl-3-(3-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (PubChem CID 83290209) has the molecular formula C24H20F4N4O2 and a molecular weight of 472.44 g/mol. Its IUPAC name is 1-cyclopentyl-3-(3-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-cyclopentyl-3-(3-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
PubChem CID83290209
Molecular FormulaC24H20F4N4O2
Molecular Weight472.44 g/mol
Exact Mass472.15
IUPAC Name1-cyclopentyl-3-(3-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccc(C(F)(F)F)cc2)n(-c2cccc(F)c2)c(=O)n1C1CCCC1
InChIInChI=1S/C24H20F4N4O2/c25-17-4-3-7-19(12-17)31-21-20(22(33)32(23(31)34)18-5-1-2-6-18)30(14-29-21)13-15-8-10-16(11-9-15)24(26,27)28/h3-4,7-12,14,18H,1-2,5-6,13H2
InChIKeyWUQJTQPXPORJED-UHFFFAOYSA-N
XLogP4.67
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-cyclopentyl-3-(3-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione with MolForge

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Related Compounds

7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061209
3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060894
7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione
CID 46046950
1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060926
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-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione
CID 42862902
1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46060766
1-cyclopropyl-7-[(2-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46060833
7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione
CID 46047031
7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione
CID 46062180
1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46061280

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(3-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1-cyclopentyl-3-(3-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (CID 83290209) is 1-cyclopentyl-3-(3-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1-cyclopentyl-3-(3-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1-cyclopentyl-3-(3-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is O=c1c2c(ncn2Cc2ccc(C(F)(F)F)cc2)n(-c2cccc(F)c2)c(=O)n1C1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-(3-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The InChIKey is WUQJTQPXPORJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O2/c25-17-4-3-7-19(12-17)31-21-20(22(33)32(23(31)34)18-5-1-2-6-18)30(14-29-21)13-15-8-10-16(11-9-15)24(26,27)28/h3-4,7-12,14,18H,1-2,5-6,13H2.
What are the key properties of 1-cyclopentyl-3-(3-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
1-cyclopentyl-3-(3-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione has a molecular weight of 472.44 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(3-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 83290209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).