2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline

C50H67BrN10O2S2Si2 — CID 161041376

About 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline

2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline (PubChem CID 161041376) has the molecular formula C50H67BrN10O2S2Si2 and a molecular weight of 1040.36 g/mol. Its IUPAC name is 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline.

Molecular Properties

• Compound Name: 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline
• PubChem CID: 161041376
• Molecular Formula: C50H67BrN10O2S2Si2
• Molecular Weight: 1040.36 g/mol
• Exact Mass: 1038.36
• IUPAC Name: 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline
• SMILES: CN(C)c1cccc(S)c1.CN(C)c1cccc(Sc2cnc3c(c2)c(-c2cnn(C)c2)cn3COCC[Si](C)(C)C)c1.Cn1cc(-c2cn(COCC[Si](C)(C)C)c3ncc(Br)cc23)cn1
• InChI: InChI=1S/C25H33N5OSSi.C17H23BrN4OSi.C8H11NS/c1-28(2)20-8-7-9-21(12-20)32-22-13-23-24(19-14-27-29(3)16-19)17-30(25(23)26-15-22)18-31-10-11-33(4,5)6;1-21-10-13(8-20-21)16-11-22(12-23-5-6-24(2,3)4)17-15(16)7-14(18)9-19-17;1-9(2)7-4-3-5-8(10)6-7/h7-9,12-17H,10-11,18H2,1-6H3;7-11H,5-6,12H2,1-4H3;3-6,10H,1-2H3
• InChIKey: UAXSGASANBGHBN-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 96.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.36
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline?

The IUPAC name of 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline (CID 161041376) is 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline.

What is the SMILES notation for 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline?

The canonical SMILES for 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline is CN(C)c1cccc(S)c1.CN(C)c1cccc(Sc2cnc3c(c2)c(-c2cnn(C)c2)cn3COCC[Si](C)(C)C)c1.Cn1cc(-c2cn(COCC[Si](C)(C)C)c3ncc(Br)cc23)cn1.

What is the InChIKey of 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline?

The InChIKey is UAXSGASANBGHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5OSSi.C17H23BrN4OSi.C8H11NS/c1-28(2)20-8-7-9-21(12-20)32-22-13-23-24(19-14-27-29(3)16-19)17-30(25(23)26-15-22)18-31-10-11-33(4,5)6;1-21-10-13(8-20-21)16-11-22(12-23-5-6-24(2,3)4)17-15(16)7-14(18)9-19-17;1-9(2)7-4-3-5-8(10)6-7/h7-9,12-17H,10-11,18H2,1-6H3;7-11H,5-6,12H2,1-4H3;3-6,10H,1-2H3.

What are the key properties of 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline?

2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline has a molecular weight of 1040.36 g/mol, XLogP of 12.52, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline is sourced from PubChem (CID 161041376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).