tert-butyl 4-[5-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3-(2-trimethylsilylethynyl)pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate

C31H41N5O3Si — CID 68769357

About tert-butyl 4-[5-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3-(2-trimethylsilylethynyl)pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[5-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3-(2-trimethylsilylethynyl)pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 68769357) has the molecular formula C31H41N5O3Si and a molecular weight of 559.79 g/mol. Its IUPAC name is tert-butyl 4-[5-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3-(2-trimethylsilylethynyl)pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3-(2-trimethylsilylethynyl)pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
• PubChem CID: 68769357
• Molecular Formula: C31H41N5O3Si
• Molecular Weight: 559.79 g/mol
• Exact Mass: 559.30
• IUPAC Name: tert-butyl 4-[5-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3-(2-trimethylsilylethynyl)pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
• SMILES: COc1ccc(Cn2nc(C#C[Si](C)(C)C)c3c(N4CCN(C(=O)OC(C)(C)C)CC4)c(C4CC4)cnc32)cc1
• InChI: InChI=1S/C31H41N5O3Si/c1-31(2,3)39-30(37)35-17-15-34(16-18-35)28-25(23-10-11-23)20-32-29-27(28)26(14-19-40(5,6)7)33-36(29)21-22-8-12-24(38-4)13-9-22/h8-9,12-13,20,23H,10-11,15-18,21H2,1-7H3
• InChIKey: GMHFIZUVOJVHCL-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.79
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 4-[5-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3-(2-trimethylsilylethynyl)pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3-(2-trimethylsilylethynyl)pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate (CID 68769357) is tert-butyl 4-[5-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3-(2-trimethylsilylethynyl)pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3-(2-trimethylsilylethynyl)pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3-(2-trimethylsilylethynyl)pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate is COc1ccc(Cn2nc(C#C[Si](C)(C)C)c3c(N4CCN(C(=O)OC(C)(C)C)CC4)c(C4CC4)cnc32)cc1.

What is the InChIKey of tert-butyl 4-[5-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3-(2-trimethylsilylethynyl)pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?

The InChIKey is GMHFIZUVOJVHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O3Si/c1-31(2,3)39-30(37)35-17-15-34(16-18-35)28-25(23-10-11-23)20-32-29-27(28)26(14-19-40(5,6)7)33-36(29)21-22-8-12-24(38-4)13-9-22/h8-9,12-13,20,23H,10-11,15-18,21H2,1-7H3.

What are the key properties of tert-butyl 4-[5-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3-(2-trimethylsilylethynyl)pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3-(2-trimethylsilylethynyl)pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 559.79 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3-(2-trimethylsilylethynyl)pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68769357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).