2-(1-benzothiophen-3-ylmethyl)-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-5-(2-pyrazol-1-ylethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

C28H29N7O2S — CID 58981109

About 2-(1-benzothiophen-3-ylmethyl)-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-5-(2-pyrazol-1-ylethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

2-(1-benzothiophen-3-ylmethyl)-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-5-(2-pyrazol-1-ylethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 58981109) has the molecular formula C28H29N7O2S and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethyl)-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-5-(2-pyrazol-1-ylethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 2-(1-benzothiophen-3-ylmethyl)-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-5-(2-pyrazol-1-ylethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 58981109
• Molecular Formula: C28H29N7O2S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.21
• IUPAC Name: 2-(1-benzothiophen-3-ylmethyl)-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-5-(2-pyrazol-1-ylethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: CC(C)Cn1c(=O)n(CCn2cccn2)c(=O)c2c(-c3cccn3C)n(Cc3csc4ccccc34)nc21
• InChI: InChI=1S/C28H29N7O2S/c1-19(2)16-34-26-24(27(36)33(28(34)37)15-14-32-13-7-11-29-32)25(22-9-6-12-31(22)3)35(30-26)17-20-18-38-23-10-5-4-8-21(20)23/h4-13,18-19H,14-17H2,1-3H3
• InChIKey: OWDKSMOYFKALDR-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 84.57 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-5-(2-pyrazol-1-ylethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-5-(2-pyrazol-1-ylethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 58981109) is 2-(1-benzothiophen-3-ylmethyl)-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-5-(2-pyrazol-1-ylethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

What is the SMILES notation for 2-(1-benzothiophen-3-ylmethyl)-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-5-(2-pyrazol-1-ylethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The canonical SMILES for 2-(1-benzothiophen-3-ylmethyl)-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-5-(2-pyrazol-1-ylethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is CC(C)Cn1c(=O)n(CCn2cccn2)c(=O)c2c(-c3cccn3C)n(Cc3csc4ccccc34)nc21.

What is the InChIKey of 2-(1-benzothiophen-3-ylmethyl)-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-5-(2-pyrazol-1-ylethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The InChIKey is OWDKSMOYFKALDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2S/c1-19(2)16-34-26-24(27(36)33(28(34)37)15-14-32-13-7-11-29-32)25(22-9-6-12-31(22)3)35(30-26)17-20-18-38-23-10-5-4-8-21(20)23/h4-13,18-19H,14-17H2,1-3H3.

What are the key properties of 2-(1-benzothiophen-3-ylmethyl)-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-5-(2-pyrazol-1-ylethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

2-(1-benzothiophen-3-ylmethyl)-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-5-(2-pyrazol-1-ylethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 527.65 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzothiophen-3-ylmethyl)-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-5-(2-pyrazol-1-ylethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 58981109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).