6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

C26H27ClFN5O4SSi — CID 170773334

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170773334) has the molecular formula C26H27ClFN5O4SSi and a molecular weight of 588.14 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 170773334
• Molecular Formula: C26H27ClFN5O4SSi
• Molecular Weight: 588.14 g/mol
• Exact Mass: 587.12
• IUPAC Name: 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: COc1cc(-c2cc3[nH]c(=O)n(-c4cncc5c4c(C)nn5COCC[Si](C)(C)C)c(=O)c3s2)c(Cl)cc1F
• InChI: InChI=1S/C26H27ClFN5O4SSi/c1-14-23-19(32(31-14)13-37-6-7-39(3,4)5)11-29-12-20(23)33-25(34)24-18(30-26(33)35)10-22(38-24)15-8-21(36-2)17(28)9-16(15)27/h8-12H,6-7,13H2,1-5H3,(H,30,35)
• InChIKey: AHZZOLUKYZFSIZ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 104.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.14
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 170773334) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(-c2cc3[nH]c(=O)n(-c4cncc5c4c(C)nn5COCC[Si](C)(C)C)c(=O)c3s2)c(Cl)cc1F.

What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The InChIKey is AHZZOLUKYZFSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O4SSi/c1-14-23-19(32(31-14)13-37-6-7-39(3,4)5)11-29-12-20(23)33-25(34)24-18(30-26(33)35)10-22(38-24)15-8-21(36-2)17(28)9-16(15)27/h8-12H,6-7,13H2,1-5H3,(H,30,35).

What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 588.14 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170773334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).