tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C32H52BrN5O4SSi2 — CID 59427816

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 59427816) has the molecular formula C32H52BrN5O4SSi2 and a molecular weight of 738.94 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 59427816
• Molecular Formula: C32H52BrN5O4SSi2
• Molecular Weight: 738.94 g/mol
• Exact Mass: 737.25
• IUPAC Name: tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(c2nc3c(Br)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2-c2cccs2)C1
• InChI: InChI=1S/C32H52BrN5O4SSi2/c1-32(2,3)42-31(39)36-14-10-12-24(21-36)28-27(26-13-11-17-43-26)30(38-29(35-28)25(33)20-34-38)37(22-40-15-18-44(4,5)6)23-41-16-19-45(7,8)9/h11,13,17,20,24H,10,12,14-16,18-19,21-23H2,1-9H3
• InChIKey: QEXCCZVDRVRCDO-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 81.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.94
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 59427816) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2nc3c(Br)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2-c2cccs2)C1.

What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The InChIKey is QEXCCZVDRVRCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52BrN5O4SSi2/c1-32(2,3)42-31(39)36-14-10-12-24(21-36)28-27(26-13-11-17-43-26)30(38-29(35-28)25(33)20-34-38)37(22-40-15-18-44(4,5)6)23-41-16-19-45(7,8)9/h11,13,17,20,24H,10,12,14-16,18-19,21-23H2,1-9H3.

What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 738.94 g/mol, XLogP of 8.77, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59427816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).