7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione

C25H24ClF3N4O5 — CID 85473176

IUPAC7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(C(CO)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H24ClF3N4O5/c1-31-22-20(23(36)32(24(31)37)10-3-11-34)33(13-15-6-8-17(26)9-7-15)21(30-22)19(14-35)16-4-2-5-18(12-16)38-25(27,28)29/h2,4-9,12,19,34-35H,3,10-11,13-14H2,1H3
InChIKeyINYNQIHIEPLTTE-UHFFFAOYSA-N
MW552.94 g/mol
LogP3.00
Rot. Bonds9

About 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione (PubChem CID 85473176) has the molecular formula C25H24ClF3N4O5 and a molecular weight of 552.94 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione
PubChem CID85473176
Molecular FormulaC25H24ClF3N4O5
Molecular Weight552.94 g/mol
Exact Mass552.14
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(C(CO)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H24ClF3N4O5/c1-31-22-20(23(36)32(24(31)37)10-3-11-34)33(13-15-6-8-17(26)9-7-15)21(30-22)19(14-35)16-4-2-5-18(12-16)38-25(27,28)29/h2,4-9,12,19,34-35H,3,10-11,13-14H2,1H3
InChIKeyINYNQIHIEPLTTE-UHFFFAOYSA-N
XLogP3.00
TPSA111.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.94
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

HC-070
CID 85473309
7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 85473438
7-[(2-Chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxy-3,7-dihydro-1H-purine-2,6-dione
CID 15991132
1-[(4-Chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
Example 319 [WO2014143799]
CID 90403462
1-(2-chlorobenzyl)-8-(3,4-dimethylphenoxy)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3778955
8-[2-(3-methoxyphenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
CID 155528403
7-[(2-Chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 662704
8-(4-chlorobenzyl)-7-{[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 664465
1-[(2-chlorophenyl)methyl]-8-(4-fluorophenoxy)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3691584
1-[(2-Chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3,7-dimethyl-1,3,7-trihydropur ine-2,6-dione
CID 3717520

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione (CID 85473176) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(C(CO)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione?
The InChIKey is INYNQIHIEPLTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O5/c1-31-22-20(23(36)32(24(31)37)10-3-11-34)33(13-15-6-8-17(26)9-7-15)21(30-22)19(14-35)16-4-2-5-18(12-16)38-25(27,28)29/h2,4-9,12,19,34-35H,3,10-11,13-14H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione has a molecular weight of 552.94 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 85473176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).