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

C23H19F5N4O5 — CID 171772594

IUPAC3-(3,3-difluoro-2-hydroxypropyl)-7-methyl-8-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]purine-2,6-dione
SMILESCn1c(-c2ccc(OCc3ccccc3)c(OC(F)(F)F)c2)nc2c1c(=O)[nH]c(=O)n2CC(O)C(F)F
InChIInChI=1S/C23H19F5N4O5/c1-31-17-20(32(10-14(33)18(24)25)22(35)30-21(17)34)29-19(31)13-7-8-15(16(9-13)37-23(26,27)28)36-11-12-5-3-2-4-6-12/h2-9,14,18,33H,10-11H2,1H3,(H,30,34,35)
InChIKeyWHLUCBINZVKSRH-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.19
Rot. Bonds8

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

3-(3,3-difluoro-2-hydroxypropyl)-7-methyl-8-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]purine-2,6-dione (PubChem CID 171772594) has the molecular formula C23H19F5N4O5 and a molecular weight of 526.42 g/mol. Its IUPAC name is 3-(3,3-difluoro-2-hydroxypropyl)-7-methyl-8-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(3,3-difluoro-2-hydroxypropyl)-7-methyl-8-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]purine-2,6-dione
PubChem CID171772594
Molecular FormulaC23H19F5N4O5
Molecular Weight526.42 g/mol
Exact Mass526.13
IUPAC Name3-(3,3-difluoro-2-hydroxypropyl)-7-methyl-8-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]purine-2,6-dione
SMILESCn1c(-c2ccc(OCc3ccccc3)c(OC(F)(F)F)c2)nc2c1c(=O)[nH]c(=O)n2CC(O)C(F)F
InChIInChI=1S/C23H19F5N4O5/c1-31-17-20(32(10-14(33)18(24)25)22(35)30-21(17)34)29-19(31)13-7-8-15(16(9-13)37-23(26,27)28)36-11-12-5-3-2-4-6-12/h2-9,14,18,33H,10-11H2,1H3,(H,30,34,35)
InChIKeyWHLUCBINZVKSRH-UHFFFAOYSA-N
XLogP3.19
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
8-(3-cyclobutyloxy-4-phenylmethoxyphenyl)-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione
CID 171814139
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-(2-hydroxypropyl)-7-methyl-8-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 171814078
3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione
CID 171772555
3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione
CID 171772549
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-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione
CID 171772567
3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione
CID 25339701
6-[3-(difluoromethyl)-4-phenylmethoxyphenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 178055098
1-(2-hydroxypropyl)-5-methyl-6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 178054802
3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione
CID 2998299

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoro-2-hydroxypropyl)-7-methyl-8-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]purine-2,6-dione?
The IUPAC name of 3-(3,3-difluoro-2-hydroxypropyl)-7-methyl-8-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]purine-2,6-dione (CID 171772594) is 3-(3,3-difluoro-2-hydroxypropyl)-7-methyl-8-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]purine-2,6-dione.
What is the SMILES notation for 3-(3,3-difluoro-2-hydroxypropyl)-7-methyl-8-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]purine-2,6-dione?
The canonical SMILES for 3-(3,3-difluoro-2-hydroxypropyl)-7-methyl-8-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]purine-2,6-dione is Cn1c(-c2ccc(OCc3ccccc3)c(OC(F)(F)F)c2)nc2c1c(=O)[nH]c(=O)n2CC(O)C(F)F.
What is the InChIKey of 3-(3,3-difluoro-2-hydroxypropyl)-7-methyl-8-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]purine-2,6-dione?
The InChIKey is WHLUCBINZVKSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N4O5/c1-31-17-20(32(10-14(33)18(24)25)22(35)30-21(17)34)29-19(31)13-7-8-15(16(9-13)37-23(26,27)28)36-11-12-5-3-2-4-6-12/h2-9,14,18,33H,10-11H2,1H3,(H,30,34,35).
What are the key properties of 3-(3,3-difluoro-2-hydroxypropyl)-7-methyl-8-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]purine-2,6-dione?
3-(3,3-difluoro-2-hydroxypropyl)-7-methyl-8-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]purine-2,6-dione has a molecular weight of 526.42 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoro-2-hydroxypropyl)-7-methyl-8-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]purine-2,6-dione is sourced from PubChem (CID 171772594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).