tert-butyl N-methyl-N-[(3S)-1-[3-pyrazin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

C28H42N6O3Si — CID 165156458

About tert-butyl N-methyl-N-[(3S)-1-[3-pyrazin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-methyl-N-[(3S)-1-[3-pyrazin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (PubChem CID 165156458) has the molecular formula C28H42N6O3Si and a molecular weight of 538.77 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(3S)-1-[3-pyrazin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(3S)-1-[3-pyrazin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
• PubChem CID: 165156458
• Molecular Formula: C28H42N6O3Si
• Molecular Weight: 538.77 g/mol
• Exact Mass: 538.31
• IUPAC Name: tert-butyl N-methyl-N-[(3S)-1-[3-pyrazin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
• SMILES: CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2ccnc3c2c(-c2cnccn2)cn3COCC[Si](C)(C)C)C1
• InChI: InChI=1S/C28H42N6O3Si/c1-28(2,3)37-27(35)32(4)21-9-8-14-33(18-21)24-10-11-31-26-25(24)22(23-17-29-12-13-30-23)19-34(26)20-36-15-16-38(5,6)7/h10-13,17,19,21H,8-9,14-16,18,20H2,1-7H3/t21-/m0/s1
• InChIKey: JTSKLWDBUMZPBS-NRFANRHFSA-N
• XLogP: 5.64
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.77
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-methyl-N-[(3S)-1-[3-pyrazin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[(3S)-1-[3-pyrazin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (CID 165156458) is tert-butyl N-methyl-N-[(3S)-1-[3-pyrazin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[(3S)-1-[3-pyrazin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[(3S)-1-[3-pyrazin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2ccnc3c2c(-c2cnccn2)cn3COCC[Si](C)(C)C)C1.

What is the InChIKey of tert-butyl N-methyl-N-[(3S)-1-[3-pyrazin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The InChIKey is JTSKLWDBUMZPBS-NRFANRHFSA-N. The full InChI is InChI=1S/C28H42N6O3Si/c1-28(2,3)37-27(35)32(4)21-9-8-14-33(18-21)24-10-11-31-26-25(24)22(23-17-29-12-13-30-23)19-34(26)20-36-15-16-38(5,6)7/h10-13,17,19,21H,8-9,14-16,18,20H2,1-7H3/t21-/m0/s1.

What are the key properties of tert-butyl N-methyl-N-[(3S)-1-[3-pyrazin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

tert-butyl N-methyl-N-[(3S)-1-[3-pyrazin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 538.77 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(3S)-1-[3-pyrazin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 165156458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).