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

C40H50F4N6O6SSi2 — CID 141470681

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

4-[[2-[benzenesulfinyl(methyl)amino]phenyl]methylamino]-6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid (PubChem CID 141470681) has the molecular formula C40H50F4N6O6SSi2 and a molecular weight of 875.11 g/mol. Its IUPAC name is 4-[[2-[benzenesulfinyl(methyl)amino]phenyl]methylamino]-6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[benzenesulfinyl(methyl)amino]phenyl]methylamino]-6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
• PubChem CID: 141470681
• Molecular Formula: C40H50F4N6O6SSi2
• Molecular Weight: 875.11 g/mol
• Exact Mass: 874.30
• IUPAC Name: 4-[[2-[benzenesulfinyl(methyl)amino]phenyl]methylamino]-6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
• SMILES: CN(c1ccccc1CNc1nc(-c2cc(F)c(OCOCC[Si](C)(C)C)cc2CC(F)(F)F)nc2c1c(C(=O)O)nn2COCC[Si](C)(C)C)S(=O)c1ccccc1
• InChI: InChI=1S/C40H50F4N6O6SSi2/c1-49(57(53)29-14-9-8-10-15-29)32-16-12-11-13-27(32)24-45-37-34-35(39(51)52)48-50(25-54-17-19-58(2,3)4)38(34)47-36(46-37)30-22-31(41)33(21-28(30)23-40(42,43)44)56-26-55-18-20-59(5,6)7/h8-16,21-22H,17-20,23-26H2,1-7H3,(H,51,52)(H,45,46,47)
• InChIKey: SYDGKSWNTKVDIO-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 140.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.11
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[benzenesulfinyl(methyl)amino]phenyl]methylamino]-6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid (CID 141470681) is 4-[[2-[benzenesulfinyl(methyl)amino]phenyl]methylamino]-6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid.

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

The canonical SMILES for 4-[[2-[benzenesulfinyl(methyl)amino]phenyl]methylamino]-6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid is CN(c1ccccc1CNc1nc(-c2cc(F)c(OCOCC[Si](C)(C)C)cc2CC(F)(F)F)nc2c1c(C(=O)O)nn2COCC[Si](C)(C)C)S(=O)c1ccccc1.

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

The InChIKey is SYDGKSWNTKVDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F4N6O6SSi2/c1-49(57(53)29-14-9-8-10-15-29)32-16-12-11-13-27(32)24-45-37-34-35(39(51)52)48-50(25-54-17-19-58(2,3)4)38(34)47-36(46-37)30-22-31(41)33(21-28(30)23-40(42,43)44)56-26-55-18-20-59(5,6)7/h8-16,21-22H,17-20,23-26H2,1-7H3,(H,51,52)(H,45,46,47).

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

4-[[2-[benzenesulfinyl(methyl)amino]phenyl]methylamino]-6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid has a molecular weight of 875.11 g/mol, XLogP of 9.21, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[benzenesulfinyl(methyl)amino]phenyl]methylamino]-6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 141470681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).