tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate

C24H39BrN6O4Si — CID 153396989

About tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 153396989) has the molecular formula C24H39BrN6O4Si and a molecular weight of 583.60 g/mol. Its IUPAC name is tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
• PubChem CID: 153396989
• Molecular Formula: C24H39BrN6O4Si
• Molecular Weight: 583.60 g/mol
• Exact Mass: 582.20
• IUPAC Name: tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
• SMILES: Cn1c(N2C3CCCC2CN(C(=O)OC(C)(C)C)C3)nc2c(c(Br)nn2COCC[Si](C)(C)C)c1=O
• InChI: InChI=1S/C24H39BrN6O4Si/c1-24(2,3)35-23(33)29-13-16-9-8-10-17(14-29)31(16)22-26-20-18(21(32)28(22)4)19(25)27-30(20)15-34-11-12-36(5,6)7/h16-17H,8-15H2,1-7H3
• InChIKey: FTSQXMNTXHGGRM-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 94.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	4.18
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?

The IUPAC name of tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 153396989) is tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate.

What is the SMILES notation for tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?

The canonical SMILES for tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate is Cn1c(N2C3CCCC2CN(C(=O)OC(C)(C)C)C3)nc2c(c(Br)nn2COCC[Si](C)(C)C)c1=O.

What is the InChIKey of tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?

The InChIKey is FTSQXMNTXHGGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39BrN6O4Si/c1-24(2,3)35-23(33)29-13-16-9-8-10-17(14-29)31(16)22-26-20-18(21(32)28(22)4)19(25)27-30(20)15-34-11-12-36(5,6)7/h16-17H,8-15H2,1-7H3.

What are the key properties of tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?

tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 583.60 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 153396989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).