tert-butyl (2R)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

C21H32N6O3Si — CID 174150857

About tert-butyl (2R)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 174150857) has the molecular formula C21H32N6O3Si and a molecular weight of 444.61 g/mol. Its IUPAC name is tert-butyl (2R)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 174150857
• Molecular Formula: C21H32N6O3Si
• Molecular Weight: 444.61 g/mol
• Exact Mass: 444.23
• IUPAC Name: tert-butyl (2R)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
• SMILES: COC[C@H]1CC(n2nc(C#C[Si](C)(C)C)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H32N6O3Si/c1-21(2,3)30-20(28)26-11-14(10-15(26)12-29-4)27-19-17(18(22)23-13-24-19)16(25-27)8-9-31(5,6)7/h13-15H,10-12H2,1-7H3,(H2,22,23,24)/t14?,15-/m1/s1
• InChIKey: XZGAIODTKOVJJH-YSSOQSIOSA-N
• XLogP: 2.83
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.61
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 174150857) is tert-butyl (2R)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1CC(n2nc(C#C[Si](C)(C)C)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is XZGAIODTKOVJJH-YSSOQSIOSA-N. The full InChI is InChI=1S/C21H32N6O3Si/c1-21(2,3)30-20(28)26-11-14(10-15(26)12-29-4)27-19-17(18(22)23-13-24-19)16(25-27)8-9-31(5,6)7/h13-15H,10-12H2,1-7H3,(H2,22,23,24)/t14?,15-/m1/s1.

What are the key properties of tert-butyl (2R)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?

tert-butyl (2R)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 444.61 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 174150857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).