3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(oxetan-3-ylmethylsulfonyl)phenyl]ethanone;4-(oxetan-3-ylmethylsulfonyl)aniline

C45H47N7O9S2 — CID 158264674

About 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(oxetan-3-ylmethylsulfonyl)phenyl]ethanone;4-(oxetan-3-ylmethylsulfonyl)aniline

3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(oxetan-3-ylmethylsulfonyl)phenyl]ethanone;4-(oxetan-3-ylmethylsulfonyl)aniline (PubChem CID 158264674) has the molecular formula C45H47N7O9S2 and a molecular weight of 894.04 g/mol. Its IUPAC name is 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(oxetan-3-ylmethylsulfonyl)phenyl]ethanone;4-(oxetan-3-ylmethylsulfonyl)aniline.

Molecular Properties

• Compound Name: 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(oxetan-3-ylmethylsulfonyl)phenyl]ethanone;4-(oxetan-3-ylmethylsulfonyl)aniline
• PubChem CID: 158264674
• Molecular Formula: C45H47N7O9S2
• Molecular Weight: 894.04 g/mol
• Exact Mass: 893.29
• IUPAC Name: 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(oxetan-3-ylmethylsulfonyl)phenyl]ethanone;4-(oxetan-3-ylmethylsulfonyl)aniline
• SMILES: Cc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)CC4COC4)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.Nc1ccc(S(=O)(=O)CC2COC2)cc1
• InChI: InChI=1S/C23H23N3O4S.C12H11N3O2.C10H13NO3S/c1-15-2-6-18(7-3-15)20-11-25-23(24)22(26-20)21(27)10-16-4-8-19(9-5-16)31(28,29)14-17-12-30-13-17;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;11-9-1-3-10(4-2-9)15(12,13)7-8-5-14-6-8/h2-9,11,17H,10,12-14H2,1H3,(H2,24,25);2-6H,1H3,(H2,13,14)(H,16,17);1-4,8H,5-7,11H2
• InChIKey: GIHFIMAAFDKVJJ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 270.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.04
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(oxetan-3-ylmethylsulfonyl)phenyl]ethanone;4-(oxetan-3-ylmethylsulfonyl)aniline?

The IUPAC name of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(oxetan-3-ylmethylsulfonyl)phenyl]ethanone;4-(oxetan-3-ylmethylsulfonyl)aniline (CID 158264674) is 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(oxetan-3-ylmethylsulfonyl)phenyl]ethanone;4-(oxetan-3-ylmethylsulfonyl)aniline.

What is the SMILES notation for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(oxetan-3-ylmethylsulfonyl)phenyl]ethanone;4-(oxetan-3-ylmethylsulfonyl)aniline?

The canonical SMILES for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(oxetan-3-ylmethylsulfonyl)phenyl]ethanone;4-(oxetan-3-ylmethylsulfonyl)aniline is Cc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)CC4COC4)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.Nc1ccc(S(=O)(=O)CC2COC2)cc1.

What is the InChIKey of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(oxetan-3-ylmethylsulfonyl)phenyl]ethanone;4-(oxetan-3-ylmethylsulfonyl)aniline?

The InChIKey is GIHFIMAAFDKVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S.C12H11N3O2.C10H13NO3S/c1-15-2-6-18(7-3-15)20-11-25-23(24)22(26-20)21(27)10-16-4-8-19(9-5-16)31(28,29)14-17-12-30-13-17;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;11-9-1-3-10(4-2-9)15(12,13)7-8-5-14-6-8/h2-9,11,17H,10,12-14H2,1H3,(H2,24,25);2-6H,1H3,(H2,13,14)(H,16,17);1-4,8H,5-7,11H2.

What are the key properties of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(oxetan-3-ylmethylsulfonyl)phenyl]ethanone;4-(oxetan-3-ylmethylsulfonyl)aniline?

3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(oxetan-3-ylmethylsulfonyl)phenyl]ethanone;4-(oxetan-3-ylmethylsulfonyl)aniline has a molecular weight of 894.04 g/mol, XLogP of 5.30, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(oxetan-3-ylmethylsulfonyl)phenyl]ethanone;4-(oxetan-3-ylmethylsulfonyl)aniline is sourced from PubChem (CID 158264674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).