7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

C26H26ClF3N4O4 — CID 130445457

IUPAC7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)n(CCCCCO)c(=O)c2c1nc(Cc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClF3N4O4/c1-32-23-22(24(36)33(25(32)37)12-3-2-4-13-35)34(16-17-8-10-19(27)11-9-17)21(31-23)15-18-6-5-7-20(14-18)38-26(28,29)30/h5-11,14,35H,2-4,12-13,15-16H2,1H3
InChIKeyAWHKIJXZKNLTSR-UHFFFAOYSA-N
MW550.97 g/mol
LogP4.25
Rot. Bonds10

About 7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 130445457) has the molecular formula C26H26ClF3N4O4 and a molecular weight of 550.97 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
PubChem CID130445457
Molecular FormulaC26H26ClF3N4O4
Molecular Weight550.97 g/mol
Exact Mass550.16
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)n(CCCCCO)c(=O)c2c1nc(Cc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClF3N4O4/c1-32-23-22(24(36)33(25(32)37)12-3-2-4-13-35)34(16-17-8-10-19(27)11-9-17)21(31-23)15-18-6-5-7-20(14-18)38-26(28,29)30/h5-11,14,35H,2-4,12-13,15-16H2,1H3
InChIKeyAWHKIJXZKNLTSR-UHFFFAOYSA-N
XLogP4.25
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.97
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90403115
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione
CID 90440864
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]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90402729
7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 144789023
7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 157299841
1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90441055
1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;methane
CID 159003148
1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 162593363
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 118863780
7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione
CID 90403005
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402336

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 130445457) is 7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is Cn1c(=O)n(CCCCCO)c(=O)c2c1nc(Cc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The InChIKey is AWHKIJXZKNLTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O4/c1-32-23-22(24(36)33(25(32)37)12-3-2-4-13-35)34(16-17-8-10-19(27)11-9-17)21(31-23)15-18-6-5-7-20(14-18)38-26(28,29)30/h5-11,14,35H,2-4,12-13,15-16H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 550.97 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 130445457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).