N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;[2-[6-(3-aminoprop-1-ynyl)-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;[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;methyl 3-aminopyrazine-2-carboxylate

C67H61B4Br2N25O8S — CID 159937571

IUPACN-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;[2-[6-(3-aminoprop-1-ynyl)-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;[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;methyl 3-aminopyrazine-2-carboxylate
SMILESCB(O)n1c(-c2nc(Br)cnc2/B=N/C#CO)nc2ccc(C)cc21.CB(O)n1c(-c2nc(C#CCN)cnc2/B=N/C#CO)nc2ccc(C)cc21.COC(=O)c1nccnc1N.Cc1ccc2nc(-c3nc(Br)cnc3N)[nH]c2c1.Cc1ccc2nc(-c3nc(C#CCNS(C)(=O)=O)cnc3N)[nH]c2c1
InChIInChI=1S/C18H16B2N6O2.C16H16N6O2S.C15H12B2BrN5O2.C12H10BrN5.C6H7N3O2/c1-12-5-6-14-15(10-12)26(20(2)28)18(25-14)16-17(19-23-8-9-27)22-11-13(24-16)4-3-7-21;1-10-5-6-12-13(8-10)22-16(21-12)14-15(17)18-9-11(20-14)4-3-7-19-25(2,23)24;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;1-6-2-3-7-8(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/h5-6,10-11,27-28H,7,21H2,1-2H3;5-6,8-9,19H,7H2,1-2H3,(H2,17,18)(H,21,22);3-4,7-8,24-25H,1-2H3;2-5H,1H3,(H2,14,15)(H,16,17);2-3H,1H3,(H2,7,9)
InChIKeyOALKPBQECSQESN-UHFFFAOYSA-N
MW1579.51 g/mol
LogP4.53
Rot. Bonds11

About N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;[2-[6-(3-aminoprop-1-ynyl)-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;[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;methyl 3-aminopyrazine-2-carboxylate

N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;[2-[6-(3-aminoprop-1-ynyl)-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;[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;methyl 3-aminopyrazine-2-carboxylate (PubChem CID 159937571) has the molecular formula C67H61B4Br2N25O8S and a molecular weight of 1579.51 g/mol. Its IUPAC name is N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;[2-[6-(3-aminoprop-1-ynyl)-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;[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;methyl 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound NameN-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;[2-[6-(3-aminoprop-1-ynyl)-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;[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;methyl 3-aminopyrazine-2-carboxylate
PubChem CID159937571
Molecular FormulaC67H61B4Br2N25O8S
Molecular Weight1579.51 g/mol
Exact Mass1577.36
IUPAC NameN-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;[2-[6-(3-aminoprop-1-ynyl)-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;[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;methyl 3-aminopyrazine-2-carboxylate
SMILESCB(O)n1c(-c2nc(Br)cnc2/B=N/C#CO)nc2ccc(C)cc21.CB(O)n1c(-c2nc(C#CCN)cnc2/B=N/C#CO)nc2ccc(C)cc21.COC(=O)c1nccnc1N.Cc1ccc2nc(-c3nc(Br)cnc3N)[nH]c2c1.Cc1ccc2nc(-c3nc(C#CCNS(C)(=O)=O)cnc3N)[nH]c2c1
InChIInChI=1S/C18H16B2N6O2.C16H16N6O2S.C15H12B2BrN5O2.C12H10BrN5.C6H7N3O2/c1-12-5-6-14-15(10-12)26(20(2)28)18(25-14)16-17(19-23-8-9-27)22-11-13(24-16)4-3-7-21;1-10-5-6-12-13(8-10)22-16(21-12)14-15(17)18-9-11(20-14)4-3-7-19-25(2,23)24;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;1-6-2-3-7-8(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/h5-6,10-11,27-28H,7,21H2,1-2H3;5-6,8-9,19H,7H2,1-2H3,(H2,17,18)(H,21,22);3-4,7-8,24-25H,1-2H3;2-5H,1H3,(H2,14,15)(H,16,17);2-3H,1H3,(H2,7,9)
InChIKeyOALKPBQECSQESN-UHFFFAOYSA-N
XLogP4.53
TPSA504.09 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds11
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001579.51
LogP ≤ 54.53
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;[2-[6-(3-aminoprop-1-ynyl)-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;[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;methyl 3-aminopyrazine-2-carboxylate?
The IUPAC name of N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;[2-[6-(3-aminoprop-1-ynyl)-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;[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;methyl 3-aminopyrazine-2-carboxylate (CID 159937571) is N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;[2-[6-(3-aminoprop-1-ynyl)-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;[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;methyl 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;[2-[6-(3-aminoprop-1-ynyl)-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;[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;methyl 3-aminopyrazine-2-carboxylate?
The canonical SMILES for N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;[2-[6-(3-aminoprop-1-ynyl)-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;[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;methyl 3-aminopyrazine-2-carboxylate is CB(O)n1c(-c2nc(Br)cnc2/B=N/C#CO)nc2ccc(C)cc21.CB(O)n1c(-c2nc(C#CCN)cnc2/B=N/C#CO)nc2ccc(C)cc21.COC(=O)c1nccnc1N.Cc1ccc2nc(-c3nc(Br)cnc3N)[nH]c2c1.Cc1ccc2nc(-c3nc(C#CCNS(C)(=O)=O)cnc3N)[nH]c2c1.
What is the InChIKey of N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;[2-[6-(3-aminoprop-1-ynyl)-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;[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;methyl 3-aminopyrazine-2-carboxylate?
The InChIKey is OALKPBQECSQESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16B2N6O2.C16H16N6O2S.C15H12B2BrN5O2.C12H10BrN5.C6H7N3O2/c1-12-5-6-14-15(10-12)26(20(2)28)18(25-14)16-17(19-23-8-9-27)22-11-13(24-16)4-3-7-21;1-10-5-6-12-13(8-10)22-16(21-12)14-15(17)18-9-11(20-14)4-3-7-19-25(2,23)24;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;1-6-2-3-7-8(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/h5-6,10-11,27-28H,7,21H2,1-2H3;5-6,8-9,19H,7H2,1-2H3,(H2,17,18)(H,21,22);3-4,7-8,24-25H,1-2H3;2-5H,1H3,(H2,14,15)(H,16,17);2-3H,1H3,(H2,7,9).
What are the key properties of N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;[2-[6-(3-aminoprop-1-ynyl)-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;[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;methyl 3-aminopyrazine-2-carboxylate?
N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;[2-[6-(3-aminoprop-1-ynyl)-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;[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;methyl 3-aminopyrazine-2-carboxylate has a molecular weight of 1579.51 g/mol, XLogP of 4.53, 11 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;[2-[6-(3-aminoprop-1-ynyl)-3-(2-hydroxyethynyliminoboranyl)pyrazin-2-yl]-6-methylbenzimidazol-1-yl]-methylborinic acid;[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;methyl 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 159937571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).