8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione

C21H23N7O2S — CID 666425

IUPAC8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
SMILESCN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCCSc1ncccn1
InChIInChI=1S/C21H23N7O2S/c1-26(14-15-8-4-3-5-9-15)20-24-17-16(18(29)25-21(30)27(17)2)28(20)12-7-13-31-19-22-10-6-11-23-19/h3-6,8-11H,7,12-14H2,1-2H3,(H,25,29,30)
InChIKeyQULCCXJULPPHAK-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.03
Rot. Bonds8

About 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione

8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione (PubChem CID 666425) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
PubChem CID666425
Molecular FormulaC21H23N7O2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC Name8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
SMILESCN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCCSc1ncccn1
InChIInChI=1S/C21H23N7O2S/c1-26(14-15-8-4-3-5-9-15)20-24-17-16(18(29)25-21(30)27(17)2)28(20)12-7-13-31-19-22-10-6-11-23-19/h3-6,8-11H,7,12-14H2,1-2H3,(H,25,29,30)
InChIKeyQULCCXJULPPHAK-UHFFFAOYSA-N
XLogP2.03
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)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 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
The IUPAC name of 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione (CID 666425) is 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione is CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCCSc1ncccn1.
What is the InChIKey of 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
The InChIKey is QULCCXJULPPHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S/c1-26(14-15-8-4-3-5-9-15)20-24-17-16(18(29)25-21(30)27(17)2)28(20)12-7-13-31-19-22-10-6-11-23-19/h3-6,8-11H,7,12-14H2,1-2H3,(H,25,29,30).
What are the key properties of 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione has a molecular weight of 437.53 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione is sourced from PubChem (CID 666425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).