7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

C24H22ClF3N4O2 — CID 144789023

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3cccc(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C24H22ClF3N4O2/c1-3-11-31-22(33)20-21(30(2)23(31)34)29-19(32(20)14-15-7-9-18(25)10-8-15)13-16-5-4-6-17(12-16)24(26,27)28/h4-10,12H,3,11,13-14H2,1-2H3
InChIKeyPPBSFHXGYWRIQE-UHFFFAOYSA-N
MW490.91 g/mol
LogP4.62
Rot. Bonds6

About 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (PubChem CID 144789023) has the molecular formula C24H22ClF3N4O2 and a molecular weight of 490.91 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
PubChem CID144789023
Molecular FormulaC24H22ClF3N4O2
Molecular Weight490.91 g/mol
Exact Mass490.14
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3cccc(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C24H22ClF3N4O2/c1-3-11-31-22(33)20-21(30(2)23(31)34)29-19(32(20)14-15-7-9-18(25)10-8-15)13-16-5-4-6-17(12-16)24(26,27)28/h4-10,12H,3,11,13-14H2,1-2H3
InChIKeyPPBSFHXGYWRIQE-UHFFFAOYSA-N
XLogP4.62
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.91
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 130445457
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[4-methyl-3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 144762597
7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90402813
1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90441055
7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol
CID 144762164
7-[(4-chlorophenyl)methyl]-8-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 130445303
7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione
CID 144789166
1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione
CID 90441039
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3687766
7-[(4-chlorophenyl)methyl]-3-methyl-8-[(3-methylphenyl)methoxy]-1-(2-propoxyethyl)purine-2,6-dione
CID 90441014
8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 129249276
8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione
CID 129269146

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (CID 144789023) is 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is CCCn1c(=O)c2c(nc(Cc3cccc(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The InChIKey is PPBSFHXGYWRIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O2/c1-3-11-31-22(33)20-21(30(2)23(31)34)29-19(32(20)14-15-7-9-18(25)10-8-15)13-16-5-4-6-17(12-16)24(26,27)28/h4-10,12H,3,11,13-14H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione has a molecular weight of 490.91 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 144789023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).