3-(2-hydroxypropyl)-7-methyl-8-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]purine-2,6-dione

C24H23F3N4O5 — CID 171814078

IUPAC3-(2-hydroxypropyl)-7-methyl-8-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]purine-2,6-dione
SMILESCC(O)Cn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(C)c3ccccc3)c(OC(F)(F)F)c1)n2C
InChIInChI=1S/C24H23F3N4O5/c1-13(32)12-31-21-19(22(33)29-23(31)34)30(3)20(28-21)16-9-10-17(18(11-16)36-24(25,26)27)35-14(2)15-7-5-4-6-8-15/h4-11,13-14,32H,12H2,1-3H3,(H,29,33,34)
InChIKeyIAXYGLKPPSTCEC-UHFFFAOYSA-N
MW504.47 g/mol
LogP3.51
Rot. Bonds7

About 3-(2-hydroxypropyl)-7-methyl-8-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]purine-2,6-dione

3-(2-hydroxypropyl)-7-methyl-8-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]purine-2,6-dione (PubChem CID 171814078) has the molecular formula C24H23F3N4O5 and a molecular weight of 504.47 g/mol. Its IUPAC name is 3-(2-hydroxypropyl)-7-methyl-8-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(2-hydroxypropyl)-7-methyl-8-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]purine-2,6-dione
PubChem CID171814078
Molecular FormulaC24H23F3N4O5
Molecular Weight504.47 g/mol
Exact Mass504.16
IUPAC Name3-(2-hydroxypropyl)-7-methyl-8-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]purine-2,6-dione
SMILESCC(O)Cn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(C)c3ccccc3)c(OC(F)(F)F)c1)n2C
InChIInChI=1S/C24H23F3N4O5/c1-13(32)12-31-21-19(22(33)29-23(31)34)30(3)20(28-21)16-9-10-17(18(11-16)36-24(25,26)27)35-14(2)15-7-5-4-6-8-15/h4-11,13-14,32H,12H2,1-3H3,(H,29,33,34)
InChIKeyIAXYGLKPPSTCEC-UHFFFAOYSA-N
XLogP3.51
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

8-[4-[(1S)-1-(4-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione
CID 171814193
8-[4-(2,2-difluoro-1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione
CID 171814095
3-(3,3-difluoro-2-hydroxypropyl)-7-methyl-8-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 171772594
1-(2-hydroxypropyl)-5-methyl-6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 178054802
3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione
CID 171772555
8-[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione
CID 171772567
8-[4-[(3,4-dichlorophenyl)methoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione
CID 171814080
3-(2-hydroxypropyl)-7-methyl-8-[4-[4-(trifluoromethyl)phenoxy]phenyl]purine-2,6-dione
CID 171772624
6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 178055118
8-(3-cyclobutyloxy-4-phenylmethoxyphenyl)-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione
CID 171814139
6-[4-[1-(3-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 178055251
3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione
CID 171772549

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropyl)-7-methyl-8-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]purine-2,6-dione?
The IUPAC name of 3-(2-hydroxypropyl)-7-methyl-8-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]purine-2,6-dione (CID 171814078) is 3-(2-hydroxypropyl)-7-methyl-8-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]purine-2,6-dione.
What is the SMILES notation for 3-(2-hydroxypropyl)-7-methyl-8-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]purine-2,6-dione?
The canonical SMILES for 3-(2-hydroxypropyl)-7-methyl-8-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]purine-2,6-dione is CC(O)Cn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(C)c3ccccc3)c(OC(F)(F)F)c1)n2C.
What is the InChIKey of 3-(2-hydroxypropyl)-7-methyl-8-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]purine-2,6-dione?
The InChIKey is IAXYGLKPPSTCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5/c1-13(32)12-31-21-19(22(33)29-23(31)34)30(3)20(28-21)16-9-10-17(18(11-16)36-24(25,26)27)35-14(2)15-7-5-4-6-8-15/h4-11,13-14,32H,12H2,1-3H3,(H,29,33,34).
What are the key properties of 3-(2-hydroxypropyl)-7-methyl-8-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]purine-2,6-dione?
3-(2-hydroxypropyl)-7-methyl-8-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]purine-2,6-dione has a molecular weight of 504.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropyl)-7-methyl-8-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]purine-2,6-dione is sourced from PubChem (CID 171814078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).