8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

C26H22F2N4O3 — CID 121354558

IUPAC8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(C(C)(F)F)c3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C26H22F2N4O3/c1-26(27,28)18-11-7-12-19(14-18)35-24-29-22-21(23(33)31(3)25(34)30(22)2)32(24)15-17-10-6-9-16-8-4-5-13-20(16)17/h4-14H,15H2,1-3H3
InChIKeyMVXCKIIODRKXRF-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.54
Rot. Bonds5

About 8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (PubChem CID 121354558) has the molecular formula C26H22F2N4O3 and a molecular weight of 476.48 g/mol. Its IUPAC name is 8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
PubChem CID121354558
Molecular FormulaC26H22F2N4O3
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Name8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(C(C)(F)F)c3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C26H22F2N4O3/c1-26(27,28)18-11-7-12-19(14-18)35-24-29-22-21(23(33)31(3)25(34)30(22)2)32(24)15-17-10-6-9-16-8-4-5-13-20(16)17/h4-14H,15H2,1-3H3
InChIKeyMVXCKIIODRKXRF-UHFFFAOYSA-N
XLogP4.54
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione with MolForge

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Related Compounds

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403685
7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4280650
1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 5177216
7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403782
1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 90403709
8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 23799247
1,3-dimethyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 937090
7-[(2-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1276974
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3396011
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 23990904

Frequently Asked Questions

What is the IUPAC name of 8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (CID 121354558) is 8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(Oc3cccc(C(C)(F)F)c3)n2Cc2cccc3ccccc23)n(C)c1=O.
What is the InChIKey of 8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The InChIKey is MVXCKIIODRKXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O3/c1-26(27,28)18-11-7-12-19(14-18)35-24-29-22-21(23(33)31(3)25(34)30(22)2)32(24)15-17-10-6-9-16-8-4-5-13-20(16)17/h4-14H,15H2,1-3H3.
What are the key properties of 8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione has a molecular weight of 476.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 121354558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).