7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C24H24F2N4O3 — CID 159564569

IUPAC7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(C(C)(F)F)cc1)n2Cc1ccccc1
InChIInChI=1S/C24H24F2N4O3/c1-24(25,26)18-11-9-17(10-12-18)20-27-21-19(30(20)15-16-7-4-3-5-8-16)22(32)29(13-6-14-31)23(33)28(21)2/h3-5,7-12,31H,6,13-15H2,1-2H3
InChIKeyIRPNTRDQXUMBFJ-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.11
Rot. Bonds7

About 7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 159564569) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
PubChem CID159564569
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(C(C)(F)F)cc1)n2Cc1ccccc1
InChIInChI=1S/C24H24F2N4O3/c1-24(25,26)18-11-9-17(10-12-18)20-27-21-19(30(20)15-16-7-4-3-5-8-16)22(32)29(13-6-14-31)23(33)28(21)2/h3-5,7-12,31H,6,13-15H2,1-2H3
InChIKeyIRPNTRDQXUMBFJ-UHFFFAOYSA-N
XLogP3.11
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-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-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90403417
7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 158784847
8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 158307494
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]purine-2,6-dione
CID 135269434
7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione
CID 135269355
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione
CID 90402663
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione
CID 90440884
7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione
CID 144789104
8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269276
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione
CID 130445803
1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 85473180
7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 144762272

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 159564569) is 7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(C(C)(F)F)cc1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is IRPNTRDQXUMBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-24(25,26)18-11-9-17(10-12-18)20-27-21-19(30(20)15-16-7-4-3-5-8-16)22(32)29(13-6-14-31)23(33)28(21)2/h3-5,7-12,31H,6,13-15H2,1-2H3.
What are the key properties of 7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 454.48 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 159564569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).