7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione

C24H27N5O2S — CID 144789104

IUPAC7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(-c3ccc(SN(C)C)cc3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C24H27N5O2S/c1-5-15-28-23(30)20-22(27(4)24(28)31)25-21(29(20)16-17-9-7-6-8-10-17)18-11-13-19(14-12-18)32-26(2)3/h6-14H,5,15-16H2,1-4H3
InChIKeyQGASIRVNARGNFJ-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.59
Rot. Bonds7

About 7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione

7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione (PubChem CID 144789104) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione
PubChem CID144789104
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(-c3ccc(SN(C)C)cc3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C24H27N5O2S/c1-5-15-28-23(30)20-22(27(4)24(28)31)25-21(29(20)16-17-9-7-6-8-10-17)18-11-13-19(14-12-18)32-26(2)3/h6-14H,5,15-16H2,1-4H3
InChIKeyQGASIRVNARGNFJ-UHFFFAOYSA-N
XLogP3.59
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione
CID 135269355
7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione
CID 144789166
2-benzyl-4,7,8-trimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492681
7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 159564569
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
3,8-dimethyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54373064
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
6-benzyl-4-methyl-2-propyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 22549989
8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione
CID 27370839
7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione
CID 144762169
(4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441958
1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610418

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione (CID 144789104) is 7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(-c3ccc(SN(C)C)cc3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione?
The InChIKey is QGASIRVNARGNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-5-15-28-23(30)20-22(27(4)24(28)31)25-21(29(20)16-17-9-7-6-8-10-17)18-11-13-19(14-12-18)32-26(2)3/h6-14H,5,15-16H2,1-4H3.
What are the key properties of 7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione?
7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione has a molecular weight of 449.58 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione is sourced from PubChem (CID 144789104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).