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

C22H20FN7O2S — CID 58981107

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

7-(cyclopropylmethyl)-2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 58981107) has the molecular formula C22H20FN7O2S and a molecular weight of 465.51 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 7-(cyclopropylmethyl)-2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 58981107
• Molecular Formula: C22H20FN7O2S
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.14
• IUPAC Name: 7-(cyclopropylmethyl)-2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: Cn1cnnc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1csc2ccc(F)cc12
• InChI: InChI=1S/C22H20FN7O2S/c1-27-11-24-25-20(27)18-17-19(29(8-12-3-4-12)22(32)28(2)21(17)31)26-30(18)9-13-10-33-16-6-5-14(23)7-15(13)16/h5-7,10-12H,3-4,8-9H2,1-2H3
• InChIKey: ZCKVFNJHXKWBSA-UHFFFAOYSA-N
• XLogP: 2.50
• 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	465.51
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 7-(cyclopropylmethyl)-2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 58981107) is 7-(cyclopropylmethyl)-2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

What is the SMILES notation for 7-(cyclopropylmethyl)-2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The canonical SMILES for 7-(cyclopropylmethyl)-2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is Cn1cnnc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1csc2ccc(F)cc12.

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

The InChIKey is ZCKVFNJHXKWBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O2S/c1-27-11-24-25-20(27)18-17-19(29(8-12-3-4-12)22(32)28(2)21(17)31)26-30(18)9-13-10-33-16-6-5-14(23)7-15(13)16/h5-7,10-12H,3-4,8-9H2,1-2H3.

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

7-(cyclopropylmethyl)-2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 465.51 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(cyclopropylmethyl)-2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 58981107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).