tert-butyl N-[8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C24H39IN6O4Si — CID 175800265

About tert-butyl N-[8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 175800265) has the molecular formula C24H39IN6O4Si and a molecular weight of 630.60 g/mol. Its IUPAC name is tert-butyl N-[8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• PubChem CID: 175800265
• Molecular Formula: C24H39IN6O4Si
• Molecular Weight: 630.60 g/mol
• Exact Mass: 630.18
• IUPAC Name: tert-butyl N-[8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CC2CCC(C1)N2c1nc2c(nc1CO)c(I)nn2COCC[Si](C)(C)C
• InChI: InChI=1S/C24H39IN6O4Si/c1-24(2,3)35-23(33)26-15-11-16-7-8-17(12-15)31(16)21-18(13-32)27-19-20(25)29-30(22(19)28-21)14-34-9-10-36(4,5)6/h15-17,32H,7-14H2,1-6H3,(H,26,33)
• InChIKey: BRTZCNGNIIBBPW-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 114.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.60
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 175800265) is tert-butyl N-[8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC2CCC(C1)N2c1nc2c(nc1CO)c(I)nn2COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl N-[8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The InChIKey is BRTZCNGNIIBBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39IN6O4Si/c1-24(2,3)35-23(33)26-15-11-16-7-8-17(12-15)31(16)21-18(13-32)27-19-20(25)29-30(22(19)28-21)14-34-9-10-36(4,5)6/h15-17,32H,7-14H2,1-6H3,(H,26,33).

What are the key properties of tert-butyl N-[8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

tert-butyl N-[8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 630.60 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 175800265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).