2-[1-ethylsulfonyl-3-[6-fluoro-3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]indol-1-yl]azetidin-3-yl]acetonitrile

C27H33FN6O3SSi — CID 140752043

About 2-[1-ethylsulfonyl-3-[6-fluoro-3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]indol-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfonyl-3-[6-fluoro-3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]indol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 140752043) has the molecular formula C27H33FN6O3SSi and a molecular weight of 568.75 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[6-fluoro-3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]indol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-ethylsulfonyl-3-[6-fluoro-3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]indol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 140752043
• Molecular Formula: C27H33FN6O3SSi
• Molecular Weight: 568.75 g/mol
• Exact Mass: 568.21
• IUPAC Name: 2-[1-ethylsulfonyl-3-[6-fluoro-3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]indol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c3ccc(F)cc32)C1
• InChI: InChI=1S/C27H33FN6O3SSi/c1-5-38(35,36)33-16-27(17-33,9-10-29)34-15-23(21-7-6-20(28)14-24(21)34)25-22-8-11-32(26(22)31-18-30-25)19-37-12-13-39(2,3)4/h6-8,11,14-15,18H,5,9,12-13,16-17,19H2,1-4H3
• InChIKey: PTFYICDVFOIXQW-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 106.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.75
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[6-fluoro-3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]indol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-ethylsulfonyl-3-[6-fluoro-3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]indol-1-yl]azetidin-3-yl]acetonitrile (CID 140752043) is 2-[1-ethylsulfonyl-3-[6-fluoro-3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]indol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-ethylsulfonyl-3-[6-fluoro-3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]indol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-ethylsulfonyl-3-[6-fluoro-3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]indol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c3ccc(F)cc32)C1.

What is the InChIKey of 2-[1-ethylsulfonyl-3-[6-fluoro-3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]indol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is PTFYICDVFOIXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3SSi/c1-5-38(35,36)33-16-27(17-33,9-10-29)34-15-23(21-7-6-20(28)14-24(21)34)25-22-8-11-32(26(22)31-18-30-25)19-37-12-13-39(2,3)4/h6-8,11,14-15,18H,5,9,12-13,16-17,19H2,1-4H3.

What are the key properties of 2-[1-ethylsulfonyl-3-[6-fluoro-3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]indol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-ethylsulfonyl-3-[6-fluoro-3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]indol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 568.75 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethylsulfonyl-3-[6-fluoro-3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]indol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 140752043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).