N-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-cyanoacetamide;[2-[6-bromo-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;[2-[6-[(2-cyanoacetyl)amino]-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;methyl 3-aminopyrazine-2-carboxylate

C66H57B4Br2N27O8 — CID 158515674

About N-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-cyanoacetamide;[2-[6-bromo-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;[2-[6-[(2-cyanoacetyl)amino]-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;methyl 3-aminopyrazine-2-carboxylate

N-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-cyanoacetamide;[2-[6-bromo-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;[2-[6-[(2-cyanoacetyl)amino]-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;methyl 3-aminopyrazine-2-carboxylate (PubChem CID 158515674) has the molecular formula C66H57B4Br2N27O8 and a molecular weight of 1559.42 g/mol. Its IUPAC name is N-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-cyanoacetamide;[2-[6-bromo-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;[2-[6-[(2-cyanoacetyl)amino]-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;methyl 3-aminopyrazine-2-carboxylate.

Molecular Properties

• Compound Name: N-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-cyanoacetamide;[2-[6-bromo-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;[2-[6-[(2-cyanoacetyl)amino]-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;methyl 3-aminopyrazine-2-carboxylate
• PubChem CID: 158515674
• Molecular Formula: C66H57B4Br2N27O8
• Molecular Weight: 1559.42 g/mol
• Exact Mass: 1557.36
• IUPAC Name: N-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-cyanoacetamide;[2-[6-bromo-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;[2-[6-[(2-cyanoacetyl)amino]-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;methyl 3-aminopyrazine-2-carboxylate
• SMILES: CB(O)n1c(-c2nc(Br)cnc2/B=N/C#CO)nc2ccc(C)cc21.CB(O)n1c(-c2nc(NC(=O)CC#N)cnc2/B=N/C#CO)nc2ccc(C)cc21.COC(=O)c1nccnc1N.Cc1ccc2nc(-c3nc(Br)cnc3N)[nH]c2c1.Cc1ccc2nc(-c3nc(NC(=O)CC#N)cnc3N)[nH]c2c1
• InChI: InChI=1S/C18H15B2N7O3.C15H12B2BrN5O2.C15H13N7O.C12H10BrN5.C6H7N3O2/c1-11-3-4-12-13(9-11)27(20(2)30)18(24-12)16-17(19-23-7-8-28)22-10-14(26-16)25-15(29)5-6-21;1-9-3-4-10-11(7-9)23(17(2)25)15(21-10)13-14(16-20-5-6-24)19-8-12(18)22-13;1-8-2-3-9-10(6-8)20-15(19-9)13-14(17)18-7-11(22-13)21-12(23)4-5-16;1-6-2-3-7-8(4-6)17-12(16-7)10-11(14)15-5-9(13)18-10;1-11-6(10)4-5(7)9-3-2-8-4/h3-4,9-10,28,30H,5H2,1-2H3,(H,25,26,29);3-4,7-8,24-25H,1-2H3;2-3,6-7H,4H2,1H3,(H2,17,18)(H,19,20)(H,21,22,23);2-5H,1H3,(H2,14,15)(H,16,17);2-3H,1H3,(H2,7,9)
• InChIKey: HLPCEORDVPJDIS-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 537.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 13
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1559.42
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-cyanoacetamide;[2-[6-bromo-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;[2-[6-[(2-cyanoacetyl)amino]-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;methyl 3-aminopyrazine-2-carboxylate?

The IUPAC name of N-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-cyanoacetamide;[2-[6-bromo-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;[2-[6-[(2-cyanoacetyl)amino]-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;methyl 3-aminopyrazine-2-carboxylate (CID 158515674) is N-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-cyanoacetamide;[2-[6-bromo-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;[2-[6-[(2-cyanoacetyl)amino]-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;methyl 3-aminopyrazine-2-carboxylate.

What is the SMILES notation for N-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-cyanoacetamide;[2-[6-bromo-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;[2-[6-[(2-cyanoacetyl)amino]-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;methyl 3-aminopyrazine-2-carboxylate?

The canonical SMILES for N-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-cyanoacetamide;[2-[6-bromo-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;[2-[6-[(2-cyanoacetyl)amino]-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;methyl 3-aminopyrazine-2-carboxylate is CB(O)n1c(-c2nc(Br)cnc2/B=N/C#CO)nc2ccc(C)cc21.CB(O)n1c(-c2nc(NC(=O)CC#N)cnc2/B=N/C#CO)nc2ccc(C)cc21.COC(=O)c1nccnc1N.Cc1ccc2nc(-c3nc(Br)cnc3N)[nH]c2c1.Cc1ccc2nc(-c3nc(NC(=O)CC#N)cnc3N)[nH]c2c1.

What is the InChIKey of N-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-cyanoacetamide;[2-[6-bromo-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;[2-[6-[(2-cyanoacetyl)amino]-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;methyl 3-aminopyrazine-2-carboxylate?

The InChIKey is HLPCEORDVPJDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15B2N7O3.C15H12B2BrN5O2.C15H13N7O.C12H10BrN5.C6H7N3O2/c1-11-3-4-12-13(9-11)27(20(2)30)18(24-12)16-17(19-23-7-8-28)22-10-14(26-16)25-15(29)5-6-21;1-9-3-4-10-11(7-9)23(17(2)25)15(21-10)13-14(16-20-5-6-24)19-8-12(18)22-13;1-8-2-3-9-10(6-8)20-15(19-9)13-14(17)18-7-11(22-13)21-12(23)4-5-16;1-6-2-3-7-8(4-6)17-12(16-7)10-11(14)15-5-9(13)18-10;1-11-6(10)4-5(7)9-3-2-8-4/h3-4,9-10,28,30H,5H2,1-2H3,(H,25,26,29);3-4,7-8,24-25H,1-2H3;2-3,6-7H,4H2,1H3,(H2,17,18)(H,19,20)(H,21,22,23);2-5H,1H3,(H2,14,15)(H,16,17);2-3H,1H3,(H2,7,9).

What are the key properties of N-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-cyanoacetamide;[2-[6-bromo-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;[2-[6-[(2-cyanoacetyl)amino]-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;methyl 3-aminopyrazine-2-carboxylate?

N-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-cyanoacetamide;[2-[6-bromo-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;[2-[6-[(2-cyanoacetyl)amino]-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;methyl 3-aminopyrazine-2-carboxylate has a molecular weight of 1559.42 g/mol, XLogP of 6.02, 13 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-cyanoacetamide;[2-[6-bromo-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;[2-[6-[(2-cyanoacetyl)amino]-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;methyl 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 158515674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).