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

C22H22FN7O2S — CID 58980949

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

2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 58980949) has the molecular formula C22H22FN7O2S and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 58980949
• Molecular Formula: C22H22FN7O2S
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.15
• IUPAC Name: 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3nncn3C)n(Cc3csc4ccc(F)cc34)nc21
• InChI: InChI=1S/C22H22FN7O2S/c1-12(2)8-29-19-17(21(31)28(4)22(29)32)18(20-25-24-11-27(20)3)30(26-19)9-13-10-33-16-6-5-14(23)7-15(13)16/h5-7,10-12H,8-9H2,1-4H3
• InChIKey: LJBUKKDBKSXCMA-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 92.53 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[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-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 58980949) is 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[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-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[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-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3nncn3C)n(Cc3csc4ccc(F)cc34)nc21.

What is the InChIKey of 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The InChIKey is LJBUKKDBKSXCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2S/c1-12(2)8-29-19-17(21(31)28(4)22(29)32)18(20-25-24-11-27(20)3)30(26-19)9-13-10-33-16-6-5-14(23)7-15(13)16/h5-7,10-12H,8-9H2,1-4H3.

What are the key properties of 2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 467.53 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 10 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-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 58980949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).