3-amino-6-bromopyrazine-2-carboxylic acid;bis(5-[2-(2-aminoethylsulfinyl)phenyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine);tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate

C70H66BrN21O9S3 — CID 157067658

About 3-amino-6-bromopyrazine-2-carboxylic acid;bis(5-[2-(2-aminoethylsulfinyl)phenyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine);tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate

3-amino-6-bromopyrazine-2-carboxylic acid;bis(5-[2-(2-aminoethylsulfinyl)phenyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine);tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate (PubChem CID 157067658) has the molecular formula C70H66BrN21O9S3 and a molecular weight of 1521.54 g/mol. Its IUPAC name is 3-amino-6-bromopyrazine-2-carboxylic acid;bis(5-[2-(2-aminoethylsulfinyl)phenyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine);tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate.

Molecular Properties

• Compound Name: 3-amino-6-bromopyrazine-2-carboxylic acid;bis(5-[2-(2-aminoethylsulfinyl)phenyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine);tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate
• PubChem CID: 157067658
• Molecular Formula: C70H66BrN21O9S3
• Molecular Weight: 1521.54 g/mol
• Exact Mass: 1519.37
• IUPAC Name: 3-amino-6-bromopyrazine-2-carboxylic acid;bis(5-[2-(2-aminoethylsulfinyl)phenyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine);tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCSc1ccccc1-c1cnc(N)c(-c2nnc(-c3ccccc3)o2)n1.NCCS(=O)c1ccccc1-c1cnc(N)c(-c2nnc(-c3ccccc3)o2)n1.NCCS(=O)c1ccccc1-c1cnc(N)c(-c2nnc(-c3ccccc3)o2)n1.Nc1ncc(Br)nc1C(=O)O
• InChI: InChI=1S/C25H26N6O3S.2C20H18N6O2S.C5H4BrN3O2/c1-25(2,3)34-24(32)27-13-14-35-19-12-8-7-11-17(19)18-15-28-21(26)20(29-18)23-31-30-22(33-23)16-9-5-4-6-10-16;2*21-10-11-29(27)16-9-5-4-8-14(16)15-12-23-18(22)17(24-15)20-26-25-19(28-20)13-6-2-1-3-7-13;6-2-1-8-4(7)3(9-2)5(10)11/h4-12,15H,13-14H2,1-3H3,(H2,26,28)(H,27,32);2*1-9,12H,10-11,21H2,(H2,22,23);1H,(H2,7,8)(H,10,11)
• InChIKey: ACBIHUGXFHOIKB-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 485.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1521.54
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromopyrazine-2-carboxylic acid;bis(5-[2-(2-aminoethylsulfinyl)phenyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine);tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate?

The IUPAC name of 3-amino-6-bromopyrazine-2-carboxylic acid;bis(5-[2-(2-aminoethylsulfinyl)phenyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine);tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate (CID 157067658) is 3-amino-6-bromopyrazine-2-carboxylic acid;bis(5-[2-(2-aminoethylsulfinyl)phenyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine);tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate.

What is the SMILES notation for 3-amino-6-bromopyrazine-2-carboxylic acid;bis(5-[2-(2-aminoethylsulfinyl)phenyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine);tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate?

The canonical SMILES for 3-amino-6-bromopyrazine-2-carboxylic acid;bis(5-[2-(2-aminoethylsulfinyl)phenyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine);tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate is CC(C)(C)OC(=O)NCCSc1ccccc1-c1cnc(N)c(-c2nnc(-c3ccccc3)o2)n1.NCCS(=O)c1ccccc1-c1cnc(N)c(-c2nnc(-c3ccccc3)o2)n1.NCCS(=O)c1ccccc1-c1cnc(N)c(-c2nnc(-c3ccccc3)o2)n1.Nc1ncc(Br)nc1C(=O)O.

What is the InChIKey of 3-amino-6-bromopyrazine-2-carboxylic acid;bis(5-[2-(2-aminoethylsulfinyl)phenyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine);tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate?

The InChIKey is ACBIHUGXFHOIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S.2C20H18N6O2S.C5H4BrN3O2/c1-25(2,3)34-24(32)27-13-14-35-19-12-8-7-11-17(19)18-15-28-21(26)20(29-18)23-31-30-22(33-23)16-9-5-4-6-10-16;2*21-10-11-29(27)16-9-5-4-8-14(16)15-12-23-18(22)17(24-15)20-26-25-19(28-20)13-6-2-1-3-7-13;6-2-1-8-4(7)3(9-2)5(10)11/h4-12,15H,13-14H2,1-3H3,(H2,26,28)(H,27,32);2*1-9,12H,10-11,21H2,(H2,22,23);1H,(H2,7,8)(H,10,11).

What are the key properties of 3-amino-6-bromopyrazine-2-carboxylic acid;bis(5-[2-(2-aminoethylsulfinyl)phenyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine);tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate?

3-amino-6-bromopyrazine-2-carboxylic acid;bis(5-[2-(2-aminoethylsulfinyl)phenyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine);tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate has a molecular weight of 1521.54 g/mol, XLogP of 10.60, 20 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-bromopyrazine-2-carboxylic acid;bis(5-[2-(2-aminoethylsulfinyl)phenyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine);tert-butyl N-[2-[2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]sulfanylethyl]carbamate is sourced from PubChem (CID 157067658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).