3-amino-N-(1H-benzimidazol-2-yl)-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxylic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate

C41H39BrN14O7 — CID 157444862

IUPAC3-amino-N-(1H-benzimidazol-2-yl)-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxylic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate
SMILESCN(C)C(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3nc4ccccc4[nH]3)n2)cc1.CN(C)C(=O)c1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.COC(=O)c1nc(Br)cnc1N
InChIInChI=1S/C21H19N7O2.C14H14N4O3.C6H6BrN3O2/c1-28(2)20(30)13-9-7-12(8-10-13)16-11-23-18(22)17(24-16)19(29)27-21-25-14-5-3-4-6-15(14)26-21;1-18(2)13(19)9-5-3-8(4-6-9)10-7-16-12(15)11(17-10)14(20)21;1-12-6(11)4-5(8)9-2-3(7)10-4/h3-11H,1-2H3,(H2,22,23)(H2,25,26,27,29);3-7H,1-2H3,(H2,15,16)(H,20,21);2H,1H3,(H2,8,9)
InChIKeyBSCIFQKSDUNMAD-UHFFFAOYSA-N
MW919.76 g/mol
LogP4.29
Rot. Bonds8

About 3-amino-N-(1H-benzimidazol-2-yl)-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxylic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate

3-amino-N-(1H-benzimidazol-2-yl)-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxylic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate (PubChem CID 157444862) has the molecular formula C41H39BrN14O7 and a molecular weight of 919.76 g/mol. Its IUPAC name is 3-amino-N-(1H-benzimidazol-2-yl)-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxylic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate.

Molecular Properties

Compound Name3-amino-N-(1H-benzimidazol-2-yl)-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxylic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate
PubChem CID157444862
Molecular FormulaC41H39BrN14O7
Molecular Weight919.76 g/mol
Exact Mass918.23
IUPAC Name3-amino-N-(1H-benzimidazol-2-yl)-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxylic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate
SMILESCN(C)C(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3nc4ccccc4[nH]3)n2)cc1.CN(C)C(=O)c1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.COC(=O)c1nc(Br)cnc1N
InChIInChI=1S/C21H19N7O2.C14H14N4O3.C6H6BrN3O2/c1-28(2)20(30)13-9-7-12(8-10-13)16-11-23-18(22)17(24-16)19(29)27-21-25-14-5-3-4-6-15(14)26-21;1-18(2)13(19)9-5-3-8(4-6-9)10-7-16-12(15)11(17-10)14(20)21;1-12-6(11)4-5(8)9-2-3(7)10-4/h3-11H,1-2H3,(H2,22,23)(H2,25,26,27,29);3-7H,1-2H3,(H2,15,16)(H,20,21);2H,1H3,(H2,8,9)
InChIKeyBSCIFQKSDUNMAD-UHFFFAOYSA-N
XLogP4.29
TPSA317.40 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.76
LogP ≤ 54.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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Related Compounds

4-[5-amino-6-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxylic acid;4-[5-amino-6-[5-(2-thiophen-3-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;methyl 3-amino-6-bromopyrazine-2-carboxylate
CID 157449313
4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-N,N-dimethylbenzamide;molecular hydrogen
CID 158278038
N-(1H-benzimidazol-2-yl)-6-methoxypyridine-3-carboxamide
CID 27649712
6-(4-acetylphenyl)-3-amino-N-phenylpyrazine-2-carboxamide
CID 59472127
3-amino-6-[4-(methylcarbamoyl)phenyl]-N-phenylpyrazine-2-carboxamide
CID 52937456
3-amino-N-(1H-benzimidazol-2-yl)-6-[4-(1,4-diazepane-1-carbonyl)phenyl]pyrazine-2-carboxamide;3-amino-N-(1,3-benzothiazol-2-yl)-6-[4-(1,4-diazepane-1-carbonyl)phenyl]pyrazine-2-carboxamide;3-amino-6-[4-(1,4-diazepane-1-carbonyl)phenyl]-N-(1H-indazol-3-yl)pyrazine-2-carboxamide
CID 162160099
3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid;5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate
CID 159357859
(3-hydroxyphenyl)boronic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(3-hydroxyphenyl)pyrazine-2-carboxylate
CID 165094552
methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate
CID 156816726
6-[4-(dimethylcarbamoyl)phenyl]-N-phenyl-3-(propylamino)pyrazine-2-carboxamide
CID 163595225
5-amino-N-(1H-benzimidazol-2-yl)pyridine-2-carboxamide
CID 81316691
N-(1H-benzimidazol-2-yl)-4-[(dimethylamino)methyl]benzamide
CID 17429705

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1H-benzimidazol-2-yl)-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxylic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate?
The IUPAC name of 3-amino-N-(1H-benzimidazol-2-yl)-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxylic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate (CID 157444862) is 3-amino-N-(1H-benzimidazol-2-yl)-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxylic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate.
What is the SMILES notation for 3-amino-N-(1H-benzimidazol-2-yl)-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxylic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate?
The canonical SMILES for 3-amino-N-(1H-benzimidazol-2-yl)-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxylic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate is CN(C)C(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3nc4ccccc4[nH]3)n2)cc1.CN(C)C(=O)c1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.COC(=O)c1nc(Br)cnc1N.
What is the InChIKey of 3-amino-N-(1H-benzimidazol-2-yl)-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxylic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate?
The InChIKey is BSCIFQKSDUNMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2.C14H14N4O3.C6H6BrN3O2/c1-28(2)20(30)13-9-7-12(8-10-13)16-11-23-18(22)17(24-16)19(29)27-21-25-14-5-3-4-6-15(14)26-21;1-18(2)13(19)9-5-3-8(4-6-9)10-7-16-12(15)11(17-10)14(20)21;1-12-6(11)4-5(8)9-2-3(7)10-4/h3-11H,1-2H3,(H2,22,23)(H2,25,26,27,29);3-7H,1-2H3,(H2,15,16)(H,20,21);2H,1H3,(H2,8,9).
What are the key properties of 3-amino-N-(1H-benzimidazol-2-yl)-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxylic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate?
3-amino-N-(1H-benzimidazol-2-yl)-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxylic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate has a molecular weight of 919.76 g/mol, XLogP of 4.29, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1H-benzimidazol-2-yl)-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazine-2-carboxylic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate is sourced from PubChem (CID 157444862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).