tert-butyl N-[5-[[[(1R)-1-phenylethyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate

C26H39N5O3Si — CID 131746588

About tert-butyl N-[5-[[[(1R)-1-phenylethyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate

tert-butyl N-[5-[[[(1R)-1-phenylethyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate (PubChem CID 131746588) has the molecular formula C26H39N5O3Si and a molecular weight of 497.72 g/mol. Its IUPAC name is tert-butyl N-[5-[[[(1R)-1-phenylethyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[[(1R)-1-phenylethyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate
• PubChem CID: 131746588
• Molecular Formula: C26H39N5O3Si
• Molecular Weight: 497.72 g/mol
• Exact Mass: 497.28
• IUPAC Name: tert-butyl N-[5-[[[(1R)-1-phenylethyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate
• SMILES: C[C@@H](NCc1nc2cnn(COCC[Si](C)(C)C)c2cc1NC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C26H39N5O3Si/c1-19(20-11-9-8-10-12-20)27-16-22-21(30-25(32)34-26(2,3)4)15-24-23(29-22)17-28-31(24)18-33-13-14-35(5,6)7/h8-12,15,17,19,27H,13-14,16,18H2,1-7H3,(H,30,32)/t19-/m1/s1
• InChIKey: CDWNFXXVZNMHRT-LJQANCHMSA-N
• XLogP: 5.94
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.72
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-[5-[[[(1R)-1-phenylethyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[5-[[[(1R)-1-phenylethyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate (CID 131746588) is tert-butyl N-[5-[[[(1R)-1-phenylethyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[[(1R)-1-phenylethyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[[(1R)-1-phenylethyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate is C[C@@H](NCc1nc2cnn(COCC[Si](C)(C)C)c2cc1NC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[5-[[[(1R)-1-phenylethyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate?

The InChIKey is CDWNFXXVZNMHRT-LJQANCHMSA-N. The full InChI is InChI=1S/C26H39N5O3Si/c1-19(20-11-9-8-10-12-20)27-16-22-21(30-25(32)34-26(2,3)4)15-24-23(29-22)17-28-31(24)18-33-13-14-35(5,6)7/h8-12,15,17,19,27H,13-14,16,18H2,1-7H3,(H,30,32)/t19-/m1/s1.

What are the key properties of tert-butyl N-[5-[[[(1R)-1-phenylethyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate?

tert-butyl N-[5-[[[(1R)-1-phenylethyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate has a molecular weight of 497.72 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[[(1R)-1-phenylethyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate is sourced from PubChem (CID 131746588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).