2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione

C23H20FN5O2S — CID 58981033

IUPAC2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)[nH]c(=O)c2c(-c3ccncc3)n(Cc3csc4ccc(F)cc34)nc21
InChIInChI=1S/C23H20FN5O2S/c1-13(2)10-28-21-19(22(30)26-23(28)31)20(14-5-7-25-8-6-14)29(27-21)11-15-12-32-18-4-3-16(24)9-17(15)18/h3-9,12-13H,10-11H2,1-2H3,(H,26,30,31)
InChIKeyYJKFUHLSZMXQQK-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.01
Rot. Bonds5

About 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione

2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 58981033) has the molecular formula C23H20FN5O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID58981033
Molecular FormulaC23H20FN5O2S
Molecular Weight449.51 g/mol
Exact Mass449.13
IUPAC Name2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)[nH]c(=O)c2c(-c3ccncc3)n(Cc3csc4ccc(F)cc34)nc21
InChIInChI=1S/C23H20FN5O2S/c1-13(2)10-28-21-19(22(30)26-23(28)31)20(14-5-7-25-8-6-14)29(27-21)11-15-12-32-18-4-3-16(24)9-17(15)18/h3-9,12-13H,10-11H2,1-2H3,(H,26,30,31)
InChIKeyYJKFUHLSZMXQQK-UHFFFAOYSA-N
XLogP4.01
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione (CID 58981033) is 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione is CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3ccncc3)n(Cc3csc4ccc(F)cc34)nc21.
What is the InChIKey of 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is YJKFUHLSZMXQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2S/c1-13(2)10-28-21-19(22(30)26-23(28)31)20(14-5-7-25-8-6-14)29(27-21)11-15-12-32-18-4-3-16(24)9-17(15)18/h3-9,12-13H,10-11H2,1-2H3,(H,26,30,31).
What are the key properties of 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione?
2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 449.51 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 58981033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).