3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-methyl-4-pyridinyl)pyrazine-2-carboxamide

C18H22N6O3S — CID 66745479

IUPAC3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-methyl-4-pyridinyl)pyrazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC=C(c2cnc(N)c(C(=O)Nc3ccnc(C)c3)n2)CC1
InChIInChI=1S/C18H22N6O3S/c1-3-28(26,27)24-8-5-13(6-9-24)15-11-21-17(19)16(23-15)18(25)22-14-4-7-20-12(2)10-14/h4-5,7,10-11H,3,6,8-9H2,1-2H3,(H2,19,21)(H,20,22,25)
InChIKeyWBCJVNBAOSBAQI-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.45
Rot. Bonds5

About 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-methyl-4-pyridinyl)pyrazine-2-carboxamide

3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-methyl-4-pyridinyl)pyrazine-2-carboxamide (PubChem CID 66745479) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-methyl-4-pyridinyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-methyl-4-pyridinyl)pyrazine-2-carboxamide
PubChem CID66745479
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-methyl-4-pyridinyl)pyrazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC=C(c2cnc(N)c(C(=O)Nc3ccnc(C)c3)n2)CC1
InChIInChI=1S/C18H22N6O3S/c1-3-28(26,27)24-8-5-13(6-9-24)15-11-21-17(19)16(23-15)18(25)22-14-4-7-20-12(2)10-14/h4-5,7,10-11H,3,6,8-9H2,1-2H3,(H2,19,21)(H,20,22,25)
InChIKeyWBCJVNBAOSBAQI-UHFFFAOYSA-N
XLogP1.45
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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)-N-(2-methyl-4-pyridinyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-methyl-4-pyridinyl)pyrazine-2-carboxamide (CID 66745479) is 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-methyl-4-pyridinyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-methyl-4-pyridinyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-methyl-4-pyridinyl)pyrazine-2-carboxamide is CCS(=O)(=O)N1CC=C(c2cnc(N)c(C(=O)Nc3ccnc(C)c3)n2)CC1.
What is the InChIKey of 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-methyl-4-pyridinyl)pyrazine-2-carboxamide?
The InChIKey is WBCJVNBAOSBAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-3-28(26,27)24-8-5-13(6-9-24)15-11-21-17(19)16(23-15)18(25)22-14-4-7-20-12(2)10-14/h4-5,7,10-11H,3,6,8-9H2,1-2H3,(H2,19,21)(H,20,22,25).
What are the key properties of 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-methyl-4-pyridinyl)pyrazine-2-carboxamide?
3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-methyl-4-pyridinyl)pyrazine-2-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-methyl-4-pyridinyl)pyrazine-2-carboxamide is sourced from PubChem (CID 66745479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).