tert-butyl N-[4-[[[5-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate

C27H34N6O3S — CID 129131301

About tert-butyl N-[4-[[[5-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate

tert-butyl N-[4-[[[5-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 129131301) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is tert-butyl N-[4-[[[5-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[[5-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate
• PubChem CID: 129131301
• Molecular Formula: C27H34N6O3S
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.24
• IUPAC Name: tert-butyl N-[4-[[[5-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate
• SMILES: Cc1ccc(Sn2ccc3nc(NNC(=O)C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)cnc32)cc1
• InChI: InChI=1S/C27H34N6O3S/c1-18-5-7-19(8-6-18)37-33-16-9-20-22(33)28-17-21(29-20)31-32-23(34)26-10-13-27(14-11-26,15-12-26)30-24(35)36-25(2,3)4/h5-9,16-17H,10-15H2,1-4H3,(H,29,31)(H,30,35)(H,32,34)
• InChIKey: FZFFUSWHIIBYKE-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 110.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[5-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[[5-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate (CID 129131301) is tert-butyl N-[4-[[[5-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[[5-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[[5-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate is Cc1ccc(Sn2ccc3nc(NNC(=O)C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)cnc32)cc1.

What is the InChIKey of tert-butyl N-[4-[[[5-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?

The InChIKey is FZFFUSWHIIBYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-18-5-7-19(8-6-18)37-33-16-9-20-22(33)28-17-21(29-20)31-32-23(34)26-10-13-27(14-11-26,15-12-26)30-24(35)36-25(2,3)4/h5-9,16-17H,10-15H2,1-4H3,(H,29,31)(H,30,35)(H,32,34).

What are the key properties of tert-butyl N-[4-[[[5-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?

tert-butyl N-[4-[[[5-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 522.68 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[[5-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 129131301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).