1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione

C21H27N5O3S — CID 663964

IUPAC1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione
SMILESCc1ccc(Cn2c(SCCN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C21H27N5O3S/c1-15-4-6-16(7-5-15)14-26-17-18(23(2)21(28)24(3)19(17)27)22-20(26)30-13-10-25-8-11-29-12-9-25/h4-7H,8-14H2,1-3H3
InChIKeyKKIZUMXLPKYFJA-UHFFFAOYSA-N
MW429.55 g/mol
LogP1.21
Rot. Bonds6

About 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione

1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione (PubChem CID 663964) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione
PubChem CID663964
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione
SMILESCc1ccc(Cn2c(SCCN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C21H27N5O3S/c1-15-4-6-16(7-5-15)14-26-17-18(23(2)21(28)24(3)19(17)27)22-20(26)30-13-10-25-8-11-29-12-9-25/h4-7H,8-14H2,1-3H3
InChIKeyKKIZUMXLPKYFJA-UHFFFAOYSA-N
XLogP1.21
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,3-dimethyl-7-[(4-methylphenyl)methyl]-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
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
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
1,3-Dimethyl-8-(4-methyl-piperazin-1-ylmethyl)-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione
CID 646648
1,3-Dimethyl-8-morpholin-4-ylmethyl-7-phenethyl-3,7-dihydro-purine-2,6-dione
CID 647188

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione (CID 663964) is 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione is Cc1ccc(Cn2c(SCCN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione?
The InChIKey is KKIZUMXLPKYFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-15-4-6-16(7-5-15)14-26-17-18(23(2)21(28)24(3)19(17)27)22-20(26)30-13-10-25-8-11-29-12-9-25/h4-7H,8-14H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione?
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione has a molecular weight of 429.55 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 663964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).