tert-butyl 4-[4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate

C43H57N7O5Si — CID 166492347

About tert-butyl 4-[4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate (PubChem CID 166492347) has the molecular formula C43H57N7O5Si and a molecular weight of 780.06 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate
• PubChem CID: 166492347
• Molecular Formula: C43H57N7O5Si
• Molecular Weight: 780.06 g/mol
• Exact Mass: 779.42
• IUPAC Name: tert-butyl 4-[4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate
• SMILES: Cc1cc(-c2ncnc3c2cc(-c2ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc2)n3COCC[Si](C)(C)C)ccc1CNC(=O)c1nc(C(C)(C)C)no1
• InChI: InChI=1S/C43H57N7O5Si/c1-28-23-32(15-16-33(28)25-44-38(51)39-47-40(48-55-39)42(2,3)4)36-34-24-35(50(37(34)46-26-45-36)27-53-21-22-56(8,9)10)31-13-11-29(12-14-31)30-17-19-49(20-18-30)41(52)54-43(5,6)7/h11-16,23-24,26,30H,17-22,25,27H2,1-10H3,(H,44,51)
• InChIKey: DTXOJRQPSOOMPL-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 137.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.06
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 4-[4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate (CID 166492347) is tert-butyl 4-[4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate is Cc1cc(-c2ncnc3c2cc(-c2ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc2)n3COCC[Si](C)(C)C)ccc1CNC(=O)c1nc(C(C)(C)C)no1.

What is the InChIKey of tert-butyl 4-[4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate?

The InChIKey is DTXOJRQPSOOMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57N7O5Si/c1-28-23-32(15-16-33(28)25-44-38(51)39-47-40(48-55-39)42(2,3)4)36-34-24-35(50(37(34)46-26-45-36)27-53-21-22-56(8,9)10)31-13-11-29(12-14-31)30-17-19-49(20-18-30)41(52)54-43(5,6)7/h11-16,23-24,26,30H,17-22,25,27H2,1-10H3,(H,44,51).

What are the key properties of tert-butyl 4-[4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate?

tert-butyl 4-[4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 780.06 g/mol, XLogP of 9.11, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 166492347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).