2-[3-[3-(2-hydroxy-5-oxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile

C27H38N8O5SSi — CID 174117893

About 2-[3-[3-(2-hydroxy-5-oxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile

2-[3-[3-(2-hydroxy-5-oxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 174117893) has the molecular formula C27H38N8O5SSi and a molecular weight of 614.81 g/mol. Its IUPAC name is 2-[3-[3-(2-hydroxy-5-oxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[3-(2-hydroxy-5-oxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile
• PubChem CID: 174117893
• Molecular Formula: C27H38N8O5SSi
• Molecular Weight: 614.81 g/mol
• Exact Mass: 614.25
• IUPAC Name: 2-[3-[3-(2-hydroxy-5-oxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile
• SMILES: CC(C)S(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c(N3C(=O)CCC3O)n2)C1
• InChI: InChI=1S/C27H38N8O5SSi/c1-19(2)41(38,39)33-15-27(16-33,9-10-28)34-14-21(26(31-34)35-22(36)6-7-23(35)37)24-20-8-11-32(25(20)30-17-29-24)18-40-12-13-42(3,4)5/h8,11,14,17,19,22,36H,6-7,9,12-13,15-16,18H2,1-5H3
• InChIKey: WCKOGXGANDFFHC-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 159.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.81
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[3-[3-(2-hydroxy-5-oxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[3-(2-hydroxy-5-oxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile (CID 174117893) is 2-[3-[3-(2-hydroxy-5-oxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[3-(2-hydroxy-5-oxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[3-(2-hydroxy-5-oxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile is CC(C)S(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c(N3C(=O)CCC3O)n2)C1.

What is the InChIKey of 2-[3-[3-(2-hydroxy-5-oxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile?

The InChIKey is WCKOGXGANDFFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O5SSi/c1-19(2)41(38,39)33-15-27(16-33,9-10-28)34-14-21(26(31-34)35-22(36)6-7-23(35)37)24-20-8-11-32(25(20)30-17-29-24)18-40-12-13-42(3,4)5/h8,11,14,17,19,22,36H,6-7,9,12-13,15-16,18H2,1-5H3.

What are the key properties of 2-[3-[3-(2-hydroxy-5-oxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile?

2-[3-[3-(2-hydroxy-5-oxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 614.81 g/mol, XLogP of 2.72, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2-hydroxy-5-oxopyrrolidin-1-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 174117893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).