tert-butyl 3-methyl-4-[4-oxo-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)thieno[3,2-d]pyrimidin-6-yl]pyrazole-1-carboxylate

C26H33N5O4SSi — CID 71147034

About tert-butyl 3-methyl-4-[4-oxo-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)thieno[3,2-d]pyrimidin-6-yl]pyrazole-1-carboxylate

tert-butyl 3-methyl-4-[4-oxo-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)thieno[3,2-d]pyrimidin-6-yl]pyrazole-1-carboxylate (PubChem CID 71147034) has the molecular formula C26H33N5O4SSi and a molecular weight of 539.73 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-[4-oxo-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)thieno[3,2-d]pyrimidin-6-yl]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-methyl-4-[4-oxo-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)thieno[3,2-d]pyrimidin-6-yl]pyrazole-1-carboxylate
• PubChem CID: 71147034
• Molecular Formula: C26H33N5O4SSi
• Molecular Weight: 539.73 g/mol
• Exact Mass: 539.20
• IUPAC Name: tert-butyl 3-methyl-4-[4-oxo-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)thieno[3,2-d]pyrimidin-6-yl]pyrazole-1-carboxylate
• SMILES: Cc1nn(C(=O)OC(C)(C)C)cc1-c1cc2nc(-c3ccccn3)n(COCC[Si](C)(C)C)c(=O)c2s1
• InChI: InChI=1S/C26H33N5O4SSi/c1-17-18(15-31(29-17)25(33)35-26(2,3)4)21-14-20-22(36-21)24(32)30(16-34-12-13-37(5,6)7)23(28-20)19-10-8-9-11-27-19/h8-11,14-15H,12-13,16H2,1-7H3
• InChIKey: AIYDSTPMPOTMKT-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 101.13 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.73
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
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 3-methyl-4-[4-oxo-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)thieno[3,2-d]pyrimidin-6-yl]pyrazole-1-carboxylate?

The IUPAC name of tert-butyl 3-methyl-4-[4-oxo-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)thieno[3,2-d]pyrimidin-6-yl]pyrazole-1-carboxylate (CID 71147034) is tert-butyl 3-methyl-4-[4-oxo-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)thieno[3,2-d]pyrimidin-6-yl]pyrazole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-methyl-4-[4-oxo-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)thieno[3,2-d]pyrimidin-6-yl]pyrazole-1-carboxylate?

The canonical SMILES for tert-butyl 3-methyl-4-[4-oxo-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)thieno[3,2-d]pyrimidin-6-yl]pyrazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)cc1-c1cc2nc(-c3ccccn3)n(COCC[Si](C)(C)C)c(=O)c2s1.

What is the InChIKey of tert-butyl 3-methyl-4-[4-oxo-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)thieno[3,2-d]pyrimidin-6-yl]pyrazole-1-carboxylate?

The InChIKey is AIYDSTPMPOTMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4SSi/c1-17-18(15-31(29-17)25(33)35-26(2,3)4)21-14-20-22(36-21)24(32)30(16-34-12-13-37(5,6)7)23(28-20)19-10-8-9-11-27-19/h8-11,14-15H,12-13,16H2,1-7H3.

What are the key properties of tert-butyl 3-methyl-4-[4-oxo-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)thieno[3,2-d]pyrimidin-6-yl]pyrazole-1-carboxylate?

tert-butyl 3-methyl-4-[4-oxo-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)thieno[3,2-d]pyrimidin-6-yl]pyrazole-1-carboxylate has a molecular weight of 539.73 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-methyl-4-[4-oxo-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)thieno[3,2-d]pyrimidin-6-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 71147034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).