3-amino-6-bromopyrazine-2-carbohydrazide;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-bromopyrazin-2-amine;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate

C47H52Br3N27O7S — CID 159225142

IUPAC3-amino-6-bromopyrazine-2-carbohydrazide;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-bromopyrazin-2-amine;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate
SMILESCCS(=O)(=O)N1CCN(c2cnc(N)c(-c3nc(-c4cccc(N)c4)n[nH]3)n2)CC1.COC(=O)c1nc(Br)cnc1N.COC(=O)c1nccnc1N.NNC(=O)c1nc(Br)cnc1N.Nc1cccc(-c2n[nH]c(-c3nc(Br)cnc3N)n2)c1
InChIInChI=1S/C18H23N9O2S.C12H10BrN7.C6H6BrN3O2.C6H7N3O2.C5H6BrN5O/c1-2-30(28,29)27-8-6-26(7-9-27)14-11-21-16(20)15(22-14)18-23-17(24-25-18)12-4-3-5-13(19)10-12;13-8-5-16-10(15)9(17-8)12-18-11(19-20-12)6-2-1-3-7(14)4-6;1-12-6(11)4-5(8)9-2-3(7)10-4;1-11-6(10)4-5(7)9-3-2-8-4;6-2-1-9-4(7)3(10-2)5(12)11-8/h3-5,10-11H,2,6-9,19H2,1H3,(H2,20,21)(H,23,24,25);1-5H,14H2,(H2,15,16)(H,18,19,20);2H,1H3,(H2,8,9);2-3H,1H3,(H2,7,9);1H,8H2,(H2,7,9)(H,11,12)
InChIKeyKSEOKKZOBOHGAL-UHFFFAOYSA-N
MW1378.89 g/mol
LogP2.30
Rot. Bonds10

About 3-amino-6-bromopyrazine-2-carbohydrazide;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-bromopyrazin-2-amine;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate

3-amino-6-bromopyrazine-2-carbohydrazide;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-bromopyrazin-2-amine;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate (PubChem CID 159225142) has the molecular formula C47H52Br3N27O7S and a molecular weight of 1378.89 g/mol. Its IUPAC name is 3-amino-6-bromopyrazine-2-carbohydrazide;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-bromopyrazin-2-amine;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name3-amino-6-bromopyrazine-2-carbohydrazide;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-bromopyrazin-2-amine;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate
PubChem CID159225142
Molecular FormulaC47H52Br3N27O7S
Molecular Weight1378.89 g/mol
Exact Mass1375.18
IUPAC Name3-amino-6-bromopyrazine-2-carbohydrazide;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-bromopyrazin-2-amine;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate
SMILESCCS(=O)(=O)N1CCN(c2cnc(N)c(-c3nc(-c4cccc(N)c4)n[nH]3)n2)CC1.COC(=O)c1nc(Br)cnc1N.COC(=O)c1nccnc1N.NNC(=O)c1nc(Br)cnc1N.Nc1cccc(-c2n[nH]c(-c3nc(Br)cnc3N)n2)c1
InChIInChI=1S/C18H23N9O2S.C12H10BrN7.C6H6BrN3O2.C6H7N3O2.C5H6BrN5O/c1-2-30(28,29)27-8-6-26(7-9-27)14-11-21-16(20)15(22-14)18-23-17(24-25-18)12-4-3-5-13(19)10-12;13-8-5-16-10(15)9(17-8)12-18-11(19-20-12)6-2-1-3-7(14)4-6;1-12-6(11)4-5(8)9-2-3(7)10-4;1-11-6(10)4-5(7)9-3-2-8-4;6-2-1-9-4(7)3(10-2)5(12)11-8/h3-5,10-11H,2,6-9,19H2,1H3,(H2,20,21)(H,23,24,25);1-5H,14H2,(H2,15,16)(H,18,19,20);2H,1H3,(H2,8,9);2-3H,1H3,(H2,7,9);1H,8H2,(H2,7,9)(H,11,12)
InChIKeyKSEOKKZOBOHGAL-UHFFFAOYSA-N
XLogP2.30
TPSA542.52 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds10
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.89
LogP ≤ 52.30
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 3-amino-6-bromopyrazine-2-carbohydrazide;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-bromopyrazin-2-amine;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate?
The IUPAC name of 3-amino-6-bromopyrazine-2-carbohydrazide;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-bromopyrazin-2-amine;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate (CID 159225142) is 3-amino-6-bromopyrazine-2-carbohydrazide;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-bromopyrazin-2-amine;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for 3-amino-6-bromopyrazine-2-carbohydrazide;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-bromopyrazin-2-amine;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate?
The canonical SMILES for 3-amino-6-bromopyrazine-2-carbohydrazide;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-bromopyrazin-2-amine;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate is CCS(=O)(=O)N1CCN(c2cnc(N)c(-c3nc(-c4cccc(N)c4)n[nH]3)n2)CC1.COC(=O)c1nc(Br)cnc1N.COC(=O)c1nccnc1N.NNC(=O)c1nc(Br)cnc1N.Nc1cccc(-c2n[nH]c(-c3nc(Br)cnc3N)n2)c1.
What is the InChIKey of 3-amino-6-bromopyrazine-2-carbohydrazide;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-bromopyrazin-2-amine;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate?
The InChIKey is KSEOKKZOBOHGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N9O2S.C12H10BrN7.C6H6BrN3O2.C6H7N3O2.C5H6BrN5O/c1-2-30(28,29)27-8-6-26(7-9-27)14-11-21-16(20)15(22-14)18-23-17(24-25-18)12-4-3-5-13(19)10-12;13-8-5-16-10(15)9(17-8)12-18-11(19-20-12)6-2-1-3-7(14)4-6;1-12-6(11)4-5(8)9-2-3(7)10-4;1-11-6(10)4-5(7)9-3-2-8-4;6-2-1-9-4(7)3(10-2)5(12)11-8/h3-5,10-11H,2,6-9,19H2,1H3,(H2,20,21)(H,23,24,25);1-5H,14H2,(H2,15,16)(H,18,19,20);2H,1H3,(H2,8,9);2-3H,1H3,(H2,7,9);1H,8H2,(H2,7,9)(H,11,12).
What are the key properties of 3-amino-6-bromopyrazine-2-carbohydrazide;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-bromopyrazin-2-amine;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate?
3-amino-6-bromopyrazine-2-carbohydrazide;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-bromopyrazin-2-amine;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate has a molecular weight of 1378.89 g/mol, XLogP of 2.30, 10 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromopyrazine-2-carbohydrazide;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-bromopyrazin-2-amine;3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 159225142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).