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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).