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

C24H22FN5O2S — CID 58981024

IUPAC2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccncc3)n(Cc3csc4ccc(F)cc34)nc21
InChIInChI=1S/C24H22FN5O2S/c1-14(2)11-29-22-20(23(31)28(3)24(29)32)21(15-6-8-26-9-7-15)30(27-22)12-16-13-33-19-5-4-17(25)10-18(16)19/h4-10,13-14H,11-12H2,1-3H3
InChIKeyWIJGCSRILKGLNM-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.02
Rot. Bonds5

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

2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 58981024) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-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]-5-methyl-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID58981024
Molecular FormulaC24H22FN5O2S
Molecular Weight463.54 g/mol
Exact Mass463.15
IUPAC Name2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccncc3)n(Cc3csc4ccc(F)cc34)nc21
InChIInChI=1S/C24H22FN5O2S/c1-14(2)11-29-22-20(23(31)28(3)24(29)32)21(15-6-8-26-9-7-15)30(27-22)12-16-13-33-19-5-4-17(25)10-18(16)19/h4-10,13-14H,11-12H2,1-3H3
InChIKeyWIJGCSRILKGLNM-UHFFFAOYSA-N
XLogP4.02
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-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]-5-methyl-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione (CID 58981024) is 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-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]-5-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]-5-methyl-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccncc3)n(Cc3csc4ccc(F)cc34)nc21.
What is the InChIKey of 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is WIJGCSRILKGLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c1-14(2)11-29-22-20(23(31)28(3)24(29)32)21(15-6-8-26-9-7-15)30(27-22)12-16-13-33-19-5-4-17(25)10-18(16)19/h4-10,13-14H,11-12H2,1-3H3.
What are the key properties of 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione?
2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 463.54 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 58981024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).