6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid

C31H38F4N6O7SSi — CID 131744386

About 6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid

6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid (PubChem CID 131744386) has the molecular formula C31H38F4N6O7SSi and a molecular weight of 742.82 g/mol. Its IUPAC name is 6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
• PubChem CID: 131744386
• Molecular Formula: C31H38F4N6O7SSi
• Molecular Weight: 742.82 g/mol
• Exact Mass: 742.22
• IUPAC Name: 6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
• SMILES: COc1ccc(N(C)S(C)(=O)=O)c(CNc2nc(-c3cc(F)c(OC)cc3CC(F)(F)F)nc3c2c(C(=O)O)nn3COCC[Si](C)(C)C)c1
• InChI: InChI=1S/C31H38F4N6O7SSi/c1-40(49(4,44)45)23-9-8-20(46-2)12-19(23)16-36-28-25-26(30(42)43)39-41(17-48-10-11-50(5,6)7)29(25)38-27(37-28)21-14-22(32)24(47-3)13-18(21)15-31(33,34)35/h8-9,12-14H,10-11,15-17H2,1-7H3,(H,42,43)(H,36,37,38)
• InChIKey: AXLQWXPVNQYLTG-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 158.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.82
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid?

The IUPAC name of 6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid (CID 131744386) is 6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid.

What is the SMILES notation for 6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid?

The canonical SMILES for 6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid is COc1ccc(N(C)S(C)(=O)=O)c(CNc2nc(-c3cc(F)c(OC)cc3CC(F)(F)F)nc3c2c(C(=O)O)nn3COCC[Si](C)(C)C)c1.

What is the InChIKey of 6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid?

The InChIKey is AXLQWXPVNQYLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F4N6O7SSi/c1-40(49(4,44)45)23-9-8-20(46-2)12-19(23)16-36-28-25-26(30(42)43)39-41(17-48-10-11-50(5,6)7)29(25)38-27(37-28)21-14-22(32)24(47-3)13-18(21)15-31(33,34)35/h8-9,12-14H,10-11,15-17H2,1-7H3,(H,42,43)(H,36,37,38).

What are the key properties of 6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid?

6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid has a molecular weight of 742.82 g/mol, XLogP of 5.77, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-[[5-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 131744386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).