tert-butyl 3-[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-1-carboxylate

C26H42N4O4Si — CID 177242977

About tert-butyl 3-[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-1-carboxylate (PubChem CID 177242977) has the molecular formula C26H42N4O4Si and a molecular weight of 502.73 g/mol. Its IUPAC name is tert-butyl 3-[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-1-carboxylate
• PubChem CID: 177242977
• Molecular Formula: C26H42N4O4Si
• Molecular Weight: 502.73 g/mol
• Exact Mass: 502.30
• IUPAC Name: tert-butyl 3-[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ncnc3c2c(C2CCOCC2)cn3COCC[Si](C)(C)C)C1
• InChI: InChI=1S/C26H42N4O4Si/c1-26(2,3)34-25(31)29-10-7-20(15-29)23-22-21(19-8-11-32-12-9-19)16-30(24(22)28-17-27-23)18-33-13-14-35(4,5)6/h16-17,19-20H,7-15,18H2,1-6H3
• InChIKey: QAZVRUIEEGTBMW-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 78.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.73
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-1-carboxylate (CID 177242977) is tert-butyl 3-[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncnc3c2c(C2CCOCC2)cn3COCC[Si](C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-1-carboxylate?

The InChIKey is QAZVRUIEEGTBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O4Si/c1-26(2,3)34-25(31)29-10-7-20(15-29)23-22-21(19-8-11-32-12-9-19)16-30(24(22)28-17-27-23)18-33-13-14-35(4,5)6/h16-17,19-20H,7-15,18H2,1-6H3.

What are the key properties of tert-butyl 3-[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 502.73 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177242977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).