benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C52H68N14O4Si2 — CID 87167743

About benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 87167743) has the molecular formula C52H68N14O4Si2 and a molecular weight of 1009.38 g/mol. Its IUPAC name is benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
• PubChem CID: 87167743
• Molecular Formula: C52H68N14O4Si2
• Molecular Weight: 1009.38 g/mol
• Exact Mass: 1008.51
• IUPAC Name: benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(C(=O)OCc5ccccc5)C4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCNC4)c3)ncnc21
• InChI: InChI=1S/C30H37N7O3Si.C22H31N7OSi/c1-41(2,3)16-15-39-22-36-14-11-26-28(32-21-33-29(26)36)25-17-34-37(19-25)27(9-12-31)24-10-13-35(18-24)30(38)40-20-23-7-5-4-6-8-23;1-31(2,3)11-10-30-16-28-9-6-19-21(25-15-26-22(19)28)18-13-27-29(14-18)20(4-7-23)17-5-8-24-12-17/h4-8,11,14,17,19,21,24,27H,9-10,13,15-16,18,20,22H2,1-3H3;6,9,13-15,17,20,24H,4-5,8,10-12,16H2,1-3H3
• InChIKey: PDXVWYDEHANENA-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 204.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.38
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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 benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?

The IUPAC name of benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 87167743) is benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

What is the SMILES notation for benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?

The canonical SMILES for benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(C(=O)OCc5ccccc5)C4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCNC4)c3)ncnc21.

What is the InChIKey of benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?

The InChIKey is PDXVWYDEHANENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3Si.C22H31N7OSi/c1-41(2,3)16-15-39-22-36-14-11-26-28(32-21-33-29(26)36)25-17-34-37(19-25)27(9-12-31)24-10-13-35(18-24)30(38)40-20-23-7-5-4-6-8-23;1-31(2,3)11-10-30-16-28-9-6-19-21(25-15-26-22(19)28)18-13-27-29(14-18)20(4-7-23)17-5-8-24-12-17/h4-8,11,14,17,19,21,24,27H,9-10,13,15-16,18,20,22H2,1-3H3;6,9,13-15,17,20,24H,4-5,8,10-12,16H2,1-3H3.

What are the key properties of benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?

benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 1009.38 g/mol, XLogP of 9.39, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 87167743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).