N-(4-methylsulfonylphenyl)-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-2,6-naphthyridin-3-amine

C28H32N6O3SSi — CID 172600324

About N-(4-methylsulfonylphenyl)-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-2,6-naphthyridin-3-amine

N-(4-methylsulfonylphenyl)-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-2,6-naphthyridin-3-amine (PubChem CID 172600324) has the molecular formula C28H32N6O3SSi and a molecular weight of 560.76 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-2,6-naphthyridin-3-amine.

Molecular Properties

• Compound Name: N-(4-methylsulfonylphenyl)-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-2,6-naphthyridin-3-amine
• PubChem CID: 172600324
• Molecular Formula: C28H32N6O3SSi
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.20
• IUPAC Name: N-(4-methylsulfonylphenyl)-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-2,6-naphthyridin-3-amine
• SMILES: Cc1c(-c2nccc3cnc(Nc4ccc(S(C)(=O)=O)cc4)cc23)ncc2nn(COCC[Si](C)(C)C)cc12
• InChI: InChI=1S/C28H32N6O3SSi/c1-19-24-17-34(18-37-12-13-39(3,4)5)33-25(24)16-31-27(19)28-23-14-26(30-15-20(23)10-11-29-28)32-21-6-8-22(9-7-21)38(2,35)36/h6-11,14-17H,12-13,18H2,1-5H3,(H,30,32)
• InChIKey: OVXHVZQULPMJGO-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	5.81
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 N-(4-methylsulfonylphenyl)-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-2,6-naphthyridin-3-amine?

The IUPAC name of N-(4-methylsulfonylphenyl)-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-2,6-naphthyridin-3-amine (CID 172600324) is N-(4-methylsulfonylphenyl)-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-2,6-naphthyridin-3-amine.

What is the SMILES notation for N-(4-methylsulfonylphenyl)-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-2,6-naphthyridin-3-amine?

The canonical SMILES for N-(4-methylsulfonylphenyl)-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-2,6-naphthyridin-3-amine is Cc1c(-c2nccc3cnc(Nc4ccc(S(C)(=O)=O)cc4)cc23)ncc2nn(COCC[Si](C)(C)C)cc12.

What is the InChIKey of N-(4-methylsulfonylphenyl)-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-2,6-naphthyridin-3-amine?

The InChIKey is OVXHVZQULPMJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3SSi/c1-19-24-17-34(18-37-12-13-39(3,4)5)33-25(24)16-31-27(19)28-23-14-26(30-15-20(23)10-11-29-28)32-21-6-8-22(9-7-21)38(2,35)36/h6-11,14-17H,12-13,18H2,1-5H3,(H,30,32).

What are the key properties of N-(4-methylsulfonylphenyl)-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-2,6-naphthyridin-3-amine?

N-(4-methylsulfonylphenyl)-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-2,6-naphthyridin-3-amine has a molecular weight of 560.76 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylsulfonylphenyl)-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-2,6-naphthyridin-3-amine is sourced from PubChem (CID 172600324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).