3-amino-6-bromopyrazine-2-carboxylic acid;5-[2-(2-aminoethylsulfanyl)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

C50H48BrN15O6S2 — CID 157144709

IUPAC3-amino-6-bromopyrazine-2-carboxylic acid;5-[2-(2-aminoethylsulfanyl)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
SMILESCC(C)(C)OC(=O)NCCSc1ccccc1-c1cnc(N)c(-c2nnc(-c3ccccc3)o2)n1.NCCSc1ccccc1-c1cnc(N)c(-c2nnc(-c3ccccc3)o2)n1.Nc1ncc(Br)nc1C(=O)O
InChIInChI=1S/C25H26N6O3S.C20H18N6OS.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;21-10-11-28-16-9-5-4-8-14(16)15-12-23-18(22)17(24-15)20-26-25-19(27-20)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);1-9,12H,10-11,21H2,(H2,22,23);1H,(H2,7,8)(H,10,11)
InChIKeyAKOPUXQEYLNXIL-UHFFFAOYSA-N
MW1099.07 g/mol
LogP9.07
Rot. Bonds14

About 3-amino-6-bromopyrazine-2-carboxylic acid;5-[2-(2-aminoethylsulfanyl)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;5-[2-(2-aminoethylsulfanyl)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 157144709) has the molecular formula C50H48BrN15O6S2 and a molecular weight of 1099.07 g/mol. Its IUPAC name is 3-amino-6-bromopyrazine-2-carboxylic acid;5-[2-(2-aminoethylsulfanyl)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 Name3-amino-6-bromopyrazine-2-carboxylic acid;5-[2-(2-aminoethylsulfanyl)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 CID157144709
Molecular FormulaC50H48BrN15O6S2
Molecular Weight1099.07 g/mol
Exact Mass1097.25
IUPAC Name3-amino-6-bromopyrazine-2-carboxylic acid;5-[2-(2-aminoethylsulfanyl)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
SMILESCC(C)(C)OC(=O)NCCSc1ccccc1-c1cnc(N)c(-c2nnc(-c3ccccc3)o2)n1.NCCSc1ccccc1-c1cnc(N)c(-c2nnc(-c3ccccc3)o2)n1.Nc1ncc(Br)nc1C(=O)O
InChIInChI=1S/C25H26N6O3S.C20H18N6OS.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;21-10-11-28-16-9-5-4-8-14(16)15-12-23-18(22)17(24-15)20-26-25-19(27-20)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);1-9,12H,10-11,21H2,(H2,22,23);1H,(H2,7,8)(H,10,11)
InChIKeyAKOPUXQEYLNXIL-UHFFFAOYSA-N
XLogP9.07
TPSA334.89 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001099.07
LogP ≤ 59.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromopyrazine-2-carboxylic acid;5-[2-(2-aminoethylsulfanyl)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;5-[2-(2-aminoethylsulfanyl)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 157144709) is 3-amino-6-bromopyrazine-2-carboxylic acid;5-[2-(2-aminoethylsulfanyl)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;5-[2-(2-aminoethylsulfanyl)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;5-[2-(2-aminoethylsulfanyl)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.NCCSc1ccccc1-c1cnc(N)c(-c2nnc(-c3ccccc3)o2)n1.Nc1ncc(Br)nc1C(=O)O.
What is the InChIKey of 3-amino-6-bromopyrazine-2-carboxylic acid;5-[2-(2-aminoethylsulfanyl)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 AKOPUXQEYLNXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S.C20H18N6OS.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;21-10-11-28-16-9-5-4-8-14(16)15-12-23-18(22)17(24-15)20-26-25-19(27-20)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);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;5-[2-(2-aminoethylsulfanyl)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;5-[2-(2-aminoethylsulfanyl)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 1099.07 g/mol, XLogP of 9.07, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromopyrazine-2-carboxylic acid;5-[2-(2-aminoethylsulfanyl)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 157144709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).