tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate

C27H49N5O4Si2 — CID 67494768

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate (PubChem CID 67494768) has the molecular formula C27H49N5O4Si2 and a molecular weight of 563.89 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate
• PubChem CID: 67494768
• Molecular Formula: C27H49N5O4Si2
• Molecular Weight: 563.89 g/mol
• Exact Mass: 563.33
• IUPAC Name: tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)C1
• InChI: InChI=1S/C27H49N5O4Si2/c1-27(2,3)36-26(33)30-13-11-22(19-30)23-18-25(32-24(29-23)10-12-28-32)31(20-34-14-16-37(4,5)6)21-35-15-17-38(7,8)9/h10,12,18,22H,11,13-17,19-21H2,1-9H3
• InChIKey: GNVYSNNINHVGNC-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 81.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.89
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate (CID 67494768) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)C1.

What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate?

The InChIKey is GNVYSNNINHVGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N5O4Si2/c1-27(2,3)36-26(33)30-13-11-22(19-30)23-18-25(32-24(29-23)10-12-28-32)31(20-34-14-16-37(4,5)6)21-35-15-17-38(7,8)9/h10,12,18,22H,11,13-17,19-21H2,1-9H3.

What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 563.89 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67494768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).