3-benzyl-1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-(2-methylpropyl)purine-2,6-dione

C26H24FN5O3 — CID 112812692

IUPAC3-benzyl-1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1cnc2c1c(=O)n(Cc1coc(-c3ccc(F)cc3)n1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H24FN5O3/c1-17(2)12-30-16-28-23-22(30)25(33)32(26(34)31(23)13-18-6-4-3-5-7-18)14-21-15-35-24(29-21)19-8-10-20(27)11-9-19/h3-11,15-17H,12-14H2,1-2H3
InChIKeyXOYBKZLYFBPLDB-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.91
Rot. Bonds7

About 3-benzyl-1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-(2-methylpropyl)purine-2,6-dione

3-benzyl-1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 112812692) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is 3-benzyl-1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-(2-methylpropyl)purine-2,6-dione
PubChem CID112812692
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
IUPAC Name3-benzyl-1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1cnc2c1c(=O)n(Cc1coc(-c3ccc(F)cc3)n1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H24FN5O3/c1-17(2)12-30-16-28-23-22(30)25(33)32(26(34)31(23)13-18-6-4-3-5-7-18)14-21-15-35-24(29-21)19-8-10-20(27)11-9-19/h3-11,15-17H,12-14H2,1-2H3
InChIKeyXOYBKZLYFBPLDB-UHFFFAOYSA-N
XLogP3.91
TPSA87.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-benzyl-1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-(2-methylpropyl)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-((4aS,7aS)-6-Benzyl-octahydro-pyrrolo[3,4-b]pyridin-1-yl)-2-phenyl-oxazolo[5,4-d]pyrimidine
CID 44386707
7-[4-(4-Fluoro-benzyl)-[1,4]diazepan-1-yl]-2-phenyl-oxazolo[5,4-d]pyrimidine
CID 44386750
3-Butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione
CID 2997852
3-(4-{[2-(2,3-Difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)-2,5-dimethylpyrazine
CID 16187555
N-[3-[7-(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenyl]cyclopropanecarboxamide
CID 44386439
N-{3-[7-(1-Benzyl-hexahydro-pyrrolo[3,4-b]pyrrol-5-yl)-oxazolo[5,4-d]pyrimidin-2-yl]-phenyl}-4-fluoro-benzamide
CID 44386668
N-{4-[7-(1-Benzyl-hexahydro-pyrrolo[3,4-b]pyrrol-5-yl)-oxazolo[5,4-d]pyrimidin-2-yl]-phenyl}-2-methoxy-acetamide
CID 44386698
N-{4-[7-(1-Benzyl-hexahydro-pyrrolo[3,4-b]pyrrol-5-yl)-oxazolo[5,4-d]pyrimidin-2-yl]-phenyl}-4-fluoro-benzamide
CID 44386715
7-(1-Benzyl-hexahydro-pyrrolo[3,4-b]pyrrol-5-yl)-2-phenyl-oxazolo[5,4-d]pyrimidine
CID 44386751
N'-methyl-N'-phenyl-N-(2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)propane-1,3-diamine
CID 44386752
(2-Phenyl-oxazolo[5,4-d]pyrimidin-7-yl)-(3-phenyl-propyl)-amine
CID 44386754
7-((3aS,6aS)-1-Benzyl-hexahydro-pyrrolo[3,4-b]pyrrol-5-yl)-2-phenyl-oxazolo[5,4-d]pyrimidine
CID 44386810

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-(2-methylpropyl)purine-2,6-dione (CID 112812692) is 3-benzyl-1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1cnc2c1c(=O)n(Cc1coc(-c3ccc(F)cc3)n1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is XOYBKZLYFBPLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3/c1-17(2)12-30-16-28-23-22(30)25(33)32(26(34)31(23)13-18-6-4-3-5-7-18)14-21-15-35-24(29-21)19-8-10-20(27)11-9-19/h3-11,15-17H,12-14H2,1-2H3.
What are the key properties of 3-benzyl-1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-(2-methylpropyl)purine-2,6-dione?
3-benzyl-1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 473.51 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 112812692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).