7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione

C25H24ClF3N4O5S — CID 123819827

IUPAC7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione
SMILESCOCCCn1c(=O)c2c(nc(S(=O)Cc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C25H24ClF3N4O5S/c1-31-21-20(22(34)32(24(31)35)11-4-12-37-2)33(14-16-7-9-18(26)10-8-16)23(30-21)39(36)15-17-5-3-6-19(13-17)38-25(27,28)29/h3,5-10,13H,4,11-12,14-15H2,1-2H3
InChIKeyDFXWKUSTONLJNK-UHFFFAOYSA-N
MW585.00 g/mol
LogP3.84
Rot. Bonds10

About 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione (PubChem CID 123819827) has the molecular formula C25H24ClF3N4O5S and a molecular weight of 585.00 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione
PubChem CID123819827
Molecular FormulaC25H24ClF3N4O5S
Molecular Weight585.00 g/mol
Exact Mass584.11
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione
SMILESCOCCCn1c(=O)c2c(nc(S(=O)Cc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C25H24ClF3N4O5S/c1-31-21-20(22(34)32(24(31)35)11-4-12-37-2)33(14-16-7-9-18(26)10-8-16)23(30-21)39(36)15-17-5-3-6-19(13-17)38-25(27,28)29/h3,5-10,13H,4,11-12,14-15H2,1-2H3
InChIKeyDFXWKUSTONLJNK-UHFFFAOYSA-N
XLogP3.84
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.00
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
HC-070
CID 85473309
7-[(2-Chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 1271697
1-[(2,4-Dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxy-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15991132
9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 155562789
1-[(4-Chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
N-Benzo[1,3]dioxol-5-ylmethyl-2-[7-(4-chloro-benzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl]-acetamide
CID 1083121
1-[(2-Chlorophenyl)methyl]-8-(4-fluorophenoxy)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3691584
1-[(2-Chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3717520
8-(4-chlorophenoxy)-1-(4-fluorobenzyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 4258584
7-[(2,4-Dichlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethyl-1,3,7-trihydr opurine-2,6-dione
CID 5090838
8-(4-chlorophenoxy)-7-(3-fluorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 1115907

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione (CID 123819827) is 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione is COCCCn1c(=O)c2c(nc(S(=O)Cc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione?
The InChIKey is DFXWKUSTONLJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O5S/c1-31-21-20(22(34)32(24(31)35)11-4-12-37-2)33(14-16-7-9-18(26)10-8-16)23(30-21)39(36)15-17-5-3-6-19(13-17)38-25(27,28)29/h3,5-10,13H,4,11-12,14-15H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione has a molecular weight of 585.00 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione is sourced from PubChem (CID 123819827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).