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

C25H23FN4O2S — CID 58980923

IUPAC2-(1-benzothiophen-3-ylmethyl)-3-(2-fluorophenyl)-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccccc3F)n(Cc3csc4ccccc34)nc21
InChIInChI=1S/C25H23FN4O2S/c1-15(2)12-29-23-21(24(31)28(3)25(29)32)22(18-9-4-6-10-19(18)26)30(27-23)13-16-14-33-20-11-7-5-8-17(16)20/h4-11,14-15H,12-13H2,1-3H3
InChIKeyLOWKZKWMLBZYBA-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.62
Rot. Bonds5

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

2-(1-benzothiophen-3-ylmethyl)-3-(2-fluorophenyl)-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 58980923) has the molecular formula C25H23FN4O2S and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethyl)-3-(2-fluorophenyl)-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethyl)-3-(2-fluorophenyl)-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID58980923
Molecular FormulaC25H23FN4O2S
Molecular Weight462.55 g/mol
Exact Mass462.15
IUPAC Name2-(1-benzothiophen-3-ylmethyl)-3-(2-fluorophenyl)-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccccc3F)n(Cc3csc4ccccc34)nc21
InChIInChI=1S/C25H23FN4O2S/c1-15(2)12-29-23-21(24(31)28(3)25(29)32)22(18-9-4-6-10-19(18)26)30(27-23)13-16-14-33-20-11-7-5-8-17(16)20/h4-11,14-15H,12-13H2,1-3H3
InChIKeyLOWKZKWMLBZYBA-UHFFFAOYSA-N
XLogP4.62
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-3-(2-fluorophenyl)-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-3-(2-fluorophenyl)-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 58980923) is 2-(1-benzothiophen-3-ylmethyl)-3-(2-fluorophenyl)-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethyl)-3-(2-fluorophenyl)-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethyl)-3-(2-fluorophenyl)-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccccc3F)n(Cc3csc4ccccc34)nc21.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethyl)-3-(2-fluorophenyl)-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is LOWKZKWMLBZYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2S/c1-15(2)12-29-23-21(24(31)28(3)25(29)32)22(18-9-4-6-10-19(18)26)30(27-23)13-16-14-33-20-11-7-5-8-17(16)20/h4-11,14-15H,12-13H2,1-3H3.
What are the key properties of 2-(1-benzothiophen-3-ylmethyl)-3-(2-fluorophenyl)-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
2-(1-benzothiophen-3-ylmethyl)-3-(2-fluorophenyl)-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 462.55 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethyl)-3-(2-fluorophenyl)-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 58980923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).