7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione

C20H25N5O3S — CID 656132

IUPAC7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCCN3CCOCC3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C20H25N5O3S/c1-22-17-16(18(26)23(2)20(22)27)25(14-15-6-4-3-5-7-15)19(21-17)29-13-10-24-8-11-28-12-9-24/h3-7H,8-14H2,1-2H3
InChIKeySQJIQUBOKHTGAE-UHFFFAOYSA-N
MW415.52 g/mol
LogP0.91
Rot. Bonds6

About 7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione

7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione (PubChem CID 656132) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione
PubChem CID656132
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCCN3CCOCC3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C20H25N5O3S/c1-22-17-16(18(26)23(2)20(22)27)25(14-15-6-4-3-5-7-15)19(21-17)29-13-10-24-8-11-28-12-9-24/h3-7H,8-14H2,1-2H3
InChIKeySQJIQUBOKHTGAE-UHFFFAOYSA-N
XLogP0.91
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione with MolForge

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Related Compounds

Bamifylline
CID 16229
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
B-Raf IN 14
CID 985658
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
8-[(4-Fluorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 711807
3,7-Dihydro-1,3-dimethyl-7-(phenylmethyl)-1H-purine-2,6-dione
CID 95028
8-Benzylsulfanyl-3,7-dimethylpurine-2,6-dione
CID 747947
7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 985993
3-Methyl-7-(4-methylbenzyl)-8-(1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1124821
8-(benzylthio)-7-(2-methoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 2990476
3-benzyl-7-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3870176

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione (CID 656132) is 7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione is Cn1c(=O)c2c(nc(SCCN3CCOCC3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione?
The InChIKey is SQJIQUBOKHTGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-22-17-16(18(26)23(2)20(22)27)25(14-15-6-4-3-5-7-15)19(21-17)29-13-10-24-8-11-28-12-9-24/h3-7H,8-14H2,1-2H3.
What are the key properties of 7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione?
7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione has a molecular weight of 415.52 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 656132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).