3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfanylamino)-7H-imidazo[4,5-b]pyrazin-6-one

C21H22N6O4S — CID 146509372

IUPAC3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfanylamino)-7H-imidazo[4,5-b]pyrazin-6-one
SMILESCCOc1cccc(-c2nc3[nH]c(=O)c(NSC)nc3n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C21H22N6O4S/c1-5-31-15-11-6-8-12(22-15)19-23-17-20(24-18(26-32-4)21(28)25-17)27(19)16-13(29-2)9-7-10-14(16)30-3/h6-11H,5H2,1-4H3,(H,24,26)(H,25,28)
InChIKeyVAHBGRDRJRYBLW-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.28
Rot. Bonds8

About 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfanylamino)-7H-imidazo[4,5-b]pyrazin-6-one

3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfanylamino)-7H-imidazo[4,5-b]pyrazin-6-one (PubChem CID 146509372) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfanylamino)-7H-imidazo[4,5-b]pyrazin-6-one.

Molecular Properties

Compound Name3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfanylamino)-7H-imidazo[4,5-b]pyrazin-6-one
PubChem CID146509372
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfanylamino)-7H-imidazo[4,5-b]pyrazin-6-one
SMILESCCOc1cccc(-c2nc3[nH]c(=O)c(NSC)nc3n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C21H22N6O4S/c1-5-31-15-11-6-8-12(22-15)19-23-17-20(24-18(26-32-4)21(28)25-17)27(19)16-13(29-2)9-7-10-14(16)30-3/h6-11H,5H2,1-4H3,(H,24,26)(H,25,28)
InChIKeyVAHBGRDRJRYBLW-UHFFFAOYSA-N
XLogP3.28
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-fluoroimidazo[4,5-b]pyrazin-6-yl]methanesulfonamide
CID 146463237
3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-pyrimidin-2-ylsulfanylimidazo[4,5-b]pyrazin-5-amine
CID 146509286
1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine
CID 146463242
1-[[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylmethyl]cyclopropan-1-ol
CID 146509432
1-[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylpiperidin-4-ol
CID 146509350
1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine
CID 146509328
3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-fluoro-2-pyridinyl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine
CID 146509501
5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyrazin-6-amine
CID 146509513
1-cyclopropyl-N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide
CID 146509396
N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-5-fluoropyridine-2-sulfinamide
CID 146509427
[5-chloro-3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]methanesulfonamide
CID 175806574
N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-5-methylpyridine-2-sulfonamide;molecular hydrogen
CID 167582406

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfanylamino)-7H-imidazo[4,5-b]pyrazin-6-one?
The IUPAC name of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfanylamino)-7H-imidazo[4,5-b]pyrazin-6-one (CID 146509372) is 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfanylamino)-7H-imidazo[4,5-b]pyrazin-6-one.
What is the SMILES notation for 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfanylamino)-7H-imidazo[4,5-b]pyrazin-6-one?
The canonical SMILES for 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfanylamino)-7H-imidazo[4,5-b]pyrazin-6-one is CCOc1cccc(-c2nc3[nH]c(=O)c(NSC)nc3n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfanylamino)-7H-imidazo[4,5-b]pyrazin-6-one?
The InChIKey is VAHBGRDRJRYBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-5-31-15-11-6-8-12(22-15)19-23-17-20(24-18(26-32-4)21(28)25-17)27(19)16-13(29-2)9-7-10-14(16)30-3/h6-11H,5H2,1-4H3,(H,24,26)(H,25,28).
What are the key properties of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfanylamino)-7H-imidazo[4,5-b]pyrazin-6-one?
3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfanylamino)-7H-imidazo[4,5-b]pyrazin-6-one has a molecular weight of 454.51 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfanylamino)-7H-imidazo[4,5-b]pyrazin-6-one is sourced from PubChem (CID 146509372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).