tert-butyl 3-[2-cyano-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate

C28H40N6O3Si — CID 66820748

About tert-butyl 3-[2-cyano-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-cyano-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate (PubChem CID 66820748) has the molecular formula C28H40N6O3Si and a molecular weight of 536.75 g/mol. Its IUPAC name is tert-butyl 3-[2-cyano-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-cyano-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate
• PubChem CID: 66820748
• Molecular Formula: C28H40N6O3Si
• Molecular Weight: 536.75 g/mol
• Exact Mass: 536.29
• IUPAC Name: tert-butyl 3-[2-cyano-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C(CC#N)n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)C1
• InChI: InChI=1S/C28H40N6O3Si/c1-28(2,3)37-27(35)33-13-8-21(17-33)24(7-11-29)32-12-9-22(18-32)25-23-10-14-34(26(23)31-19-30-25)20-36-15-16-38(4,5)6/h9-10,12,14,18-19,21,24H,7-8,13,15-17,20H2,1-6H3
• InChIKey: VBKGGVIWWIPZPS-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 98.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.75
LogP ≤ 5	5.92
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 tert-butyl 3-[2-cyano-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-cyano-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate (CID 66820748) is tert-butyl 3-[2-cyano-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-cyano-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-cyano-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(CC#N)n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)C1.

What is the InChIKey of tert-butyl 3-[2-cyano-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate?

The InChIKey is VBKGGVIWWIPZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O3Si/c1-28(2,3)37-27(35)33-13-8-21(17-33)24(7-11-29)32-12-9-22(18-32)25-23-10-14-34(26(23)31-19-30-25)20-36-15-16-38(4,5)6/h9-10,12,14,18-19,21,24H,7-8,13,15-17,20H2,1-6H3.

What are the key properties of tert-butyl 3-[2-cyano-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[2-cyano-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 536.75 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-cyano-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66820748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).