2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane

C19H33BrN4O3S — CID 144576902

IUPAC2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane
SMILESCC.CC(C)(CO)NC(=O)c1cn(COCCS(C)(C)C)c2ncc(Br)nc12
InChIInChI=1S/C17H27BrN4O3S.C2H6/c1-17(2,10-23)21-16(24)12-9-22(11-25-6-7-26(3,4)5)15-14(12)20-13(18)8-19-15;1-2/h8-9,23H,6-7,10-11H2,1-5H3,(H,21,24);1-2H3
InChIKeyGGRIGIULTWDJCP-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.39
Rot. Bonds8

About 2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane

2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane (PubChem CID 144576902) has the molecular formula C19H33BrN4O3S and a molecular weight of 477.47 g/mol. Its IUPAC name is 2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane.

Molecular Properties

Compound Name2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane
PubChem CID144576902
Molecular FormulaC19H33BrN4O3S
Molecular Weight477.47 g/mol
Exact Mass476.15
IUPAC Name2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane
SMILESCC.CC(C)(CO)NC(=O)c1cn(COCCS(C)(C)C)c2ncc(Br)nc12
InChIInChI=1S/C17H27BrN4O3S.C2H6/c1-17(2,10-23)21-16(24)12-9-22(11-25-6-7-26(3,4)5)15-14(12)20-13(18)8-19-15;1-2/h8-9,23H,6-7,10-11H2,1-5H3,(H,21,24);1-2H3
InChIKeyGGRIGIULTWDJCP-UHFFFAOYSA-N
XLogP3.39
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane with MolForge

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Related Compounds

2-bromo-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522279
[2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate
CID 86677996
N-(1-hydroxy-2-methylpropan-2-yl)-2-[(5-methyl-2-pyridinyl)amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 90041616
N-tert-butyl-2-(2-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-4-yl)-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 144576889
N-(1-hydroxy-2-methylpropan-2-yl)-2-(pyridin-3-ylamino)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 90040937
2-bromo-N-[(2R)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 86657869
2-bromo-N-[(1S)-1-(1,3-oxazol-2-yl)ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 89424916
2-bromo-N-(1-pyridin-4-ylethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 86677968
1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]ethenol
CID 88906942
[2-bromo-7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate;2-bromo-N-tert-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 159357932
N-tert-butyl-2-[(1-ethylpyrazol-4-yl)amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 131735557
2-cyclopropyl-N-[(2S)-3,3-dimethyl-4-methylsulfonylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 67008786

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane?
The IUPAC name of 2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane (CID 144576902) is 2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane.
What is the SMILES notation for 2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane?
The canonical SMILES for 2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane is CC.CC(C)(CO)NC(=O)c1cn(COCCS(C)(C)C)c2ncc(Br)nc12.
What is the InChIKey of 2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane?
The InChIKey is GGRIGIULTWDJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O3S.C2H6/c1-17(2,10-23)21-16(24)12-9-22(11-25-6-7-26(3,4)5)15-14(12)20-13(18)8-19-15;1-2/h8-9,23H,6-7,10-11H2,1-5H3,(H,21,24);1-2H3.
What are the key properties of 2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane?
2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane has a molecular weight of 477.47 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane is sourced from PubChem (CID 144576902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).