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

C27H34N6O5S — CID 58009918

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

tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 58009918) has the molecular formula C27H34N6O5S and a molecular weight of 554.67 g/mol. Its IUPAC name is tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[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)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate
• PubChem CID: 58009918
• Molecular Formula: C27H34N6O5S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.23
• IUPAC Name: tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)cnc32)cc1
• InChI: InChI=1S/C27H34N6O5S/c1-18-5-7-19(8-6-18)39(36,37)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)38-25(2,3)4/h5-9,16-17H,10-15H2,1-4H3,(H,29,31)(H,30,35)(H,32,34)
• InChIKey: SYDMLMQPTFGIPC-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 144.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)sulfonylpyrrolo[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)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate (CID 58009918) is tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[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)sulfonylpyrrolo[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)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate is Cc1ccc(S(=O)(=O)n2ccc3nc(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)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?

The InChIKey is SYDMLMQPTFGIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5S/c1-18-5-7-19(8-6-18)39(36,37)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)38-25(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)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?

tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 554.67 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 58009918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).