3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazine-2-carboxylic acid;5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate

C37H45N13O8S2 — CID 159191530

IUPAC3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazine-2-carboxylic acid;5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate
SMILESCCS(=O)(=O)N1CC=C(c2cnc(N)c(-c3nc4ccc(C)cc4[nH]3)n2)CC1.CCS(=O)(=O)N1CC=C(c2cnc(N)c(C(=O)O)n2)CC1.COC(=O)c1nccnc1N
InChIInChI=1S/C19H22N6O2S.C12H16N4O4S.C6H7N3O2/c1-3-28(26,27)25-8-6-13(7-9-25)16-11-21-18(20)17(22-16)19-23-14-5-4-12(2)10-15(14)24-19;1-2-21(19,20)16-5-3-8(4-6-16)9-7-14-11(13)10(15-9)12(17)18;1-11-6(10)4-5(7)9-3-2-8-4/h4-6,10-11H,3,7-9H2,1-2H3,(H2,20,21)(H,23,24);3,7H,2,4-6H2,1H3,(H2,13,14)(H,17,18);2-3H,1H3,(H2,7,9)
InChIKeyKODMTHKULGTNGD-UHFFFAOYSA-N
MW863.98 g/mol
LogP2.39
Rot. Bonds9

About 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazine-2-carboxylic acid;5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate

3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazine-2-carboxylic acid;5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate (PubChem CID 159191530) has the molecular formula C37H45N13O8S2 and a molecular weight of 863.98 g/mol. Its IUPAC name is 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazine-2-carboxylic acid;5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazine-2-carboxylic acid;5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate
PubChem CID159191530
Molecular FormulaC37H45N13O8S2
Molecular Weight863.98 g/mol
Exact Mass863.30
IUPAC Name3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazine-2-carboxylic acid;5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate
SMILESCCS(=O)(=O)N1CC=C(c2cnc(N)c(-c3nc4ccc(C)cc4[nH]3)n2)CC1.CCS(=O)(=O)N1CC=C(c2cnc(N)c(C(=O)O)n2)CC1.COC(=O)c1nccnc1N
InChIInChI=1S/C19H22N6O2S.C12H16N4O4S.C6H7N3O2/c1-3-28(26,27)25-8-6-13(7-9-25)16-11-21-18(20)17(22-16)19-23-14-5-4-12(2)10-15(14)24-19;1-2-21(19,20)16-5-3-8(4-6-16)9-7-14-11(13)10(15-9)12(17)18;1-11-6(10)4-5(7)9-3-2-8-4/h4-6,10-11H,3,7-9H2,1-2H3,(H2,20,21)(H,23,24);3,7H,2,4-6H2,1H3,(H2,13,14)(H,17,18);2-3H,1H3,(H2,7,9)
InChIKeyKODMTHKULGTNGD-UHFFFAOYSA-N
XLogP2.39
TPSA322.44 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.98
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazine-2-carboxylic acid;5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate?
The IUPAC name of 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazine-2-carboxylic acid;5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate (CID 159191530) is 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazine-2-carboxylic acid;5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazine-2-carboxylic acid;5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate?
The canonical SMILES for 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazine-2-carboxylic acid;5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate is CCS(=O)(=O)N1CC=C(c2cnc(N)c(-c3nc4ccc(C)cc4[nH]3)n2)CC1.CCS(=O)(=O)N1CC=C(c2cnc(N)c(C(=O)O)n2)CC1.COC(=O)c1nccnc1N.
What is the InChIKey of 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazine-2-carboxylic acid;5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate?
The InChIKey is KODMTHKULGTNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S.C12H16N4O4S.C6H7N3O2/c1-3-28(26,27)25-8-6-13(7-9-25)16-11-21-18(20)17(22-16)19-23-14-5-4-12(2)10-15(14)24-19;1-2-21(19,20)16-5-3-8(4-6-16)9-7-14-11(13)10(15-9)12(17)18;1-11-6(10)4-5(7)9-3-2-8-4/h4-6,10-11H,3,7-9H2,1-2H3,(H2,20,21)(H,23,24);3,7H,2,4-6H2,1H3,(H2,13,14)(H,17,18);2-3H,1H3,(H2,7,9).
What are the key properties of 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazine-2-carboxylic acid;5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate?
3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazine-2-carboxylic acid;5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate has a molecular weight of 863.98 g/mol, XLogP of 2.39, 9 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazine-2-carboxylic acid;5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 159191530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).