4-[5-amino-6-[5-(2-cyanoanilino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;4-[5-amino-6-(hydrazinecarbonyl)pyrazin-2-yl]-N,N-dimethylbenzamide;methyl 3-amino-6-bromopyrazine-2-carboxylate

C42H40BrN17O6 — CID 161466566

IUPAC4-[5-amino-6-[5-(2-cyanoanilino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;4-[5-amino-6-(hydrazinecarbonyl)pyrazin-2-yl]-N,N-dimethylbenzamide;methyl 3-amino-6-bromopyrazine-2-carboxylate
SMILESCN(C)C(=O)c1ccc(-c2cnc(N)c(-c3nnc(Nc4ccccc4C#N)o3)n2)cc1.CN(C)C(=O)c1ccc(-c2cnc(N)c(C(=O)NN)n2)cc1.COC(=O)c1nc(Br)cnc1N
InChIInChI=1S/C22H18N8O2.C14H16N6O2.C6H6BrN3O2/c1-30(2)21(31)14-9-7-13(8-10-14)17-12-25-19(24)18(26-17)20-28-29-22(32-20)27-16-6-4-3-5-15(16)11-23;1-20(2)14(22)9-5-3-8(4-6-9)10-7-17-12(15)11(18-10)13(21)19-16;1-12-6(11)4-5(8)9-2-3(7)10-4/h3-10,12H,1-2H3,(H2,24,25)(H,27,29);3-7H,16H2,1-2H3,(H2,15,17)(H,19,21);2H,1H3,(H2,8,9)
InChIKeyWCNBFFOMRLTSDX-UHFFFAOYSA-N
MW958.80 g/mol
LogP3.73
Rot. Bonds9

About 4-[5-amino-6-[5-(2-cyanoanilino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;4-[5-amino-6-(hydrazinecarbonyl)pyrazin-2-yl]-N,N-dimethylbenzamide;methyl 3-amino-6-bromopyrazine-2-carboxylate

4-[5-amino-6-[5-(2-cyanoanilino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;4-[5-amino-6-(hydrazinecarbonyl)pyrazin-2-yl]-N,N-dimethylbenzamide;methyl 3-amino-6-bromopyrazine-2-carboxylate (PubChem CID 161466566) has the molecular formula C42H40BrN17O6 and a molecular weight of 958.80 g/mol. Its IUPAC name is 4-[5-amino-6-[5-(2-cyanoanilino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;4-[5-amino-6-(hydrazinecarbonyl)pyrazin-2-yl]-N,N-dimethylbenzamide;methyl 3-amino-6-bromopyrazine-2-carboxylate.

Molecular Properties

Compound Name4-[5-amino-6-[5-(2-cyanoanilino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;4-[5-amino-6-(hydrazinecarbonyl)pyrazin-2-yl]-N,N-dimethylbenzamide;methyl 3-amino-6-bromopyrazine-2-carboxylate
PubChem CID161466566
Molecular FormulaC42H40BrN17O6
Molecular Weight958.80 g/mol
Exact Mass957.25
IUPAC Name4-[5-amino-6-[5-(2-cyanoanilino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;4-[5-amino-6-(hydrazinecarbonyl)pyrazin-2-yl]-N,N-dimethylbenzamide;methyl 3-amino-6-bromopyrazine-2-carboxylate
SMILESCN(C)C(=O)c1ccc(-c2cnc(N)c(-c3nnc(Nc4ccccc4C#N)o3)n2)cc1.CN(C)C(=O)c1ccc(-c2cnc(N)c(C(=O)NN)n2)cc1.COC(=O)c1nc(Br)cnc1N
InChIInChI=1S/C22H18N8O2.C14H16N6O2.C6H6BrN3O2/c1-30(2)21(31)14-9-7-13(8-10-14)17-12-25-19(24)18(26-17)20-28-29-22(32-20)27-16-6-4-3-5-15(16)11-23;1-20(2)14(22)9-5-3-8(4-6-9)10-7-17-12(15)11(18-10)13(21)19-16;1-12-6(11)4-5(8)9-2-3(7)10-4/h3-10,12H,1-2H3,(H2,24,25)(H,27,29);3-7H,16H2,1-2H3,(H2,15,17)(H,19,21);2H,1H3,(H2,8,9)
InChIKeyWCNBFFOMRLTSDX-UHFFFAOYSA-N
XLogP3.73
TPSA352.18 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.80
LogP ≤ 53.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-[5-(2-cyanoanilino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;4-[5-amino-6-(hydrazinecarbonyl)pyrazin-2-yl]-N,N-dimethylbenzamide;methyl 3-amino-6-bromopyrazine-2-carboxylate?
The IUPAC name of 4-[5-amino-6-[5-(2-cyanoanilino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;4-[5-amino-6-(hydrazinecarbonyl)pyrazin-2-yl]-N,N-dimethylbenzamide;methyl 3-amino-6-bromopyrazine-2-carboxylate (CID 161466566) is 4-[5-amino-6-[5-(2-cyanoanilino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;4-[5-amino-6-(hydrazinecarbonyl)pyrazin-2-yl]-N,N-dimethylbenzamide;methyl 3-amino-6-bromopyrazine-2-carboxylate.
What is the SMILES notation for 4-[5-amino-6-[5-(2-cyanoanilino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;4-[5-amino-6-(hydrazinecarbonyl)pyrazin-2-yl]-N,N-dimethylbenzamide;methyl 3-amino-6-bromopyrazine-2-carboxylate?
The canonical SMILES for 4-[5-amino-6-[5-(2-cyanoanilino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;4-[5-amino-6-(hydrazinecarbonyl)pyrazin-2-yl]-N,N-dimethylbenzamide;methyl 3-amino-6-bromopyrazine-2-carboxylate is CN(C)C(=O)c1ccc(-c2cnc(N)c(-c3nnc(Nc4ccccc4C#N)o3)n2)cc1.CN(C)C(=O)c1ccc(-c2cnc(N)c(C(=O)NN)n2)cc1.COC(=O)c1nc(Br)cnc1N.
What is the InChIKey of 4-[5-amino-6-[5-(2-cyanoanilino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;4-[5-amino-6-(hydrazinecarbonyl)pyrazin-2-yl]-N,N-dimethylbenzamide;methyl 3-amino-6-bromopyrazine-2-carboxylate?
The InChIKey is WCNBFFOMRLTSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O2.C14H16N6O2.C6H6BrN3O2/c1-30(2)21(31)14-9-7-13(8-10-14)17-12-25-19(24)18(26-17)20-28-29-22(32-20)27-16-6-4-3-5-15(16)11-23;1-20(2)14(22)9-5-3-8(4-6-9)10-7-17-12(15)11(18-10)13(21)19-16;1-12-6(11)4-5(8)9-2-3(7)10-4/h3-10,12H,1-2H3,(H2,24,25)(H,27,29);3-7H,16H2,1-2H3,(H2,15,17)(H,19,21);2H,1H3,(H2,8,9).
What are the key properties of 4-[5-amino-6-[5-(2-cyanoanilino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;4-[5-amino-6-(hydrazinecarbonyl)pyrazin-2-yl]-N,N-dimethylbenzamide;methyl 3-amino-6-bromopyrazine-2-carboxylate?
4-[5-amino-6-[5-(2-cyanoanilino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;4-[5-amino-6-(hydrazinecarbonyl)pyrazin-2-yl]-N,N-dimethylbenzamide;methyl 3-amino-6-bromopyrazine-2-carboxylate has a molecular weight of 958.80 g/mol, XLogP of 3.73, 9 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-[5-(2-cyanoanilino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;4-[5-amino-6-(hydrazinecarbonyl)pyrazin-2-yl]-N,N-dimethylbenzamide;methyl 3-amino-6-bromopyrazine-2-carboxylate is sourced from PubChem (CID 161466566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).