8-(cyclopropylmethylsulfonyl)-3-[(3-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione

C18H19FN4O4S — CID 146283018

IUPAC8-(cyclopropylmethylsulfonyl)-3-[(3-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(S(=O)(=O)CC3CC3)n2C)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C18H19FN4O4S/c1-21-14-15(20-17(21)28(26,27)10-11-6-7-11)23(18(25)22(2)16(14)24)9-12-4-3-5-13(19)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3
InChIKeyOWMPZVQAZVBQGC-UHFFFAOYSA-N
MW406.44 g/mol
LogP0.80
Rot. Bonds5

About 8-(cyclopropylmethylsulfonyl)-3-[(3-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione

8-(cyclopropylmethylsulfonyl)-3-[(3-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione (PubChem CID 146283018) has the molecular formula C18H19FN4O4S and a molecular weight of 406.44 g/mol. Its IUPAC name is 8-(cyclopropylmethylsulfonyl)-3-[(3-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(cyclopropylmethylsulfonyl)-3-[(3-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione
PubChem CID146283018
Molecular FormulaC18H19FN4O4S
Molecular Weight406.44 g/mol
Exact Mass406.11
IUPAC Name8-(cyclopropylmethylsulfonyl)-3-[(3-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(S(=O)(=O)CC3CC3)n2C)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C18H19FN4O4S/c1-21-14-15(20-17(21)28(26,27)10-11-6-7-11)23(18(25)22(2)16(14)24)9-12-4-3-5-13(19)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3
InChIKeyOWMPZVQAZVBQGC-UHFFFAOYSA-N
XLogP0.80
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-(cyclopropylmethylsulfonyl)-3-[(3-fluorophenyl)methyl]-1,7-dimethylpurine-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

8-[(4-Fluorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 711807
8-Benzylsulfanyl-3,7-dimethylpurine-2,6-dione
CID 747947
8-(benzylthio)-7-(2-methoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 2990476
1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(1-piperidinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dione
CID 649461
8-[(Benzyl-methyl-amino)-methyl]-1,3-dimethyl-7-propyl-3,7-dihydro-purine-2,6-dione
CID 651947
8-[[Benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 662859
1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(4-morpholinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663964
8-((2-Hydroxypropyl)sulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3153001
8-(benzylsulfanyl)-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 678087
7-Benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione
CID 817983
1,7-dibenzyl-8-((2-hydroxyethyl)thio)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 3106064
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethylsulfonyl)-3-[(3-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(cyclopropylmethylsulfonyl)-3-[(3-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione (CID 146283018) is 8-(cyclopropylmethylsulfonyl)-3-[(3-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(cyclopropylmethylsulfonyl)-3-[(3-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(cyclopropylmethylsulfonyl)-3-[(3-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(S(=O)(=O)CC3CC3)n2C)n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of 8-(cyclopropylmethylsulfonyl)-3-[(3-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione?
The InChIKey is OWMPZVQAZVBQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4S/c1-21-14-15(20-17(21)28(26,27)10-11-6-7-11)23(18(25)22(2)16(14)24)9-12-4-3-5-13(19)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3.
What are the key properties of 8-(cyclopropylmethylsulfonyl)-3-[(3-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione?
8-(cyclopropylmethylsulfonyl)-3-[(3-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione has a molecular weight of 406.44 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethylsulfonyl)-3-[(3-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 146283018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).