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

C23H35F3N4O4Si — CID 172558341

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

tert-butyl 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 172558341) has the molecular formula C23H35F3N4O4Si and a molecular weight of 516.64 g/mol. Its IUPAC name is tert-butyl 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 172558341
• Molecular Formula: C23H35F3N4O4Si
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.24
• IUPAC Name: tert-butyl 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate
• SMILES: COc1nc(C2CCN(C(=O)OC(C)(C)C)C2)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C
• InChI: InChI=1S/C23H35F3N4O4Si/c1-22(2,3)34-21(31)29-9-8-15(12-29)18-27-19-17(20(28-18)32-4)16(23(24,25)26)13-30(19)14-33-10-11-35(5,6)7/h13,15H,8-12,14H2,1-7H3
• InChIKey: GLRSMBBMZPDOJE-UHFFFAOYSA-N
• XLogP: 5.50
• 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	516.64
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate (CID 172558341) is tert-butyl 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate is COc1nc(C2CCN(C(=O)OC(C)(C)C)C2)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C.

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

The InChIKey is GLRSMBBMZPDOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3N4O4Si/c1-22(2,3)34-21(31)29-9-8-15(12-29)18-27-19-17(20(28-18)32-4)16(23(24,25)26)13-30(19)14-33-10-11-35(5,6)7/h13,15H,8-12,14H2,1-7H3.

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

tert-butyl 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 172558341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).