3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

C28H28N4O2S — CID 69429978

IUPAC3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(SCc3ccccc3)n(Cc3cccc4ccccc34)nc21
InChIInChI=1S/C28H28N4O2S/c1-19(2)16-31-25-24(26(33)30(3)28(31)34)27(35-18-20-10-5-4-6-11-20)32(29-25)17-22-14-9-13-21-12-7-8-15-23(21)22/h4-15,19H,16-18H2,1-3H3
InChIKeyFRAXQEAZRLCYQJ-UHFFFAOYSA-N
MW484.63 g/mol
LogP5.05
Rot. Bonds7

About 3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 69429978) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID69429978
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC Name3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(SCc3ccccc3)n(Cc3cccc4ccccc34)nc21
InChIInChI=1S/C28H28N4O2S/c1-19(2)16-31-25-24(26(33)30(3)28(31)34)27(35-18-20-10-5-4-6-11-20)32(29-25)17-22-14-9-13-21-12-7-8-15-23(21)22/h4-15,19H,16-18H2,1-3H3
InChIKeyFRAXQEAZRLCYQJ-UHFFFAOYSA-N
XLogP5.05
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-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 3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 69429978) is 3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(SCc3ccccc3)n(Cc3cccc4ccccc34)nc21.
What is the InChIKey of 3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is FRAXQEAZRLCYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-19(2)16-31-25-24(26(33)30(3)28(31)34)27(35-18-20-10-5-4-6-11-20)32(29-25)17-22-14-9-13-21-12-7-8-15-23(21)22/h4-15,19H,16-18H2,1-3H3.
What are the key properties of 3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 484.63 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 69429978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).