tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C38H61BrN6O5Si2 — CID 71128278

About tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71128278) has the molecular formula C38H61BrN6O5Si2 and a molecular weight of 818.02 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 71128278
• Molecular Formula: C38H61BrN6O5Si2
• Molecular Weight: 818.02 g/mol
• Exact Mass: 816.34
• IUPAC Name: tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(C(C)(C)O)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C2
• InChI: InChI=1S/C38H61BrN6O5Si2/c1-37(2,3)50-36(46)44-28-13-14-29(44)21-27(20-28)33-32(39)35(43(24-48-16-18-51(6,7)8)25-49-17-19-52(9,10)11)45-34(42-33)30(23-41-45)26-12-15-31(40-22-26)38(4,5)47/h12,15,22-23,27-29,47H,13-14,16-21,24-25H2,1-11H3/t27?,28-,29+
• InChIKey: IGSXZTUVXHUHMB-UETHYEEUSA-N
• XLogP: 8.86
• TPSA: 114.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.02
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 71128278) is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(C(C)(C)O)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C2.

What is the InChIKey of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is IGSXZTUVXHUHMB-UETHYEEUSA-N. The full InChI is InChI=1S/C38H61BrN6O5Si2/c1-37(2,3)50-36(46)44-28-13-14-29(44)21-27(20-28)33-32(39)35(43(24-48-16-18-51(6,7)8)25-49-17-19-52(9,10)11)45-34(42-33)30(23-41-45)26-12-15-31(40-22-26)38(4,5)47/h12,15,22-23,27-29,47H,13-14,16-21,24-25H2,1-11H3/t27?,28-,29+.

What are the key properties of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 818.02 g/mol, XLogP of 8.86, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71128278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).