(3-amino-2,2-dimethyl-3-oxopropyl) 2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate

C18H27BrN4O4Si — CID 87235156

IUPAC(3-amino-2,2-dimethyl-3-oxopropyl) 2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate
SMILESCC(C)(COC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12)C(N)=O
InChIInChI=1S/C18H27BrN4O4Si/c1-18(2,17(20)25)10-27-16(24)12-9-23(11-26-6-7-28(3,4)5)15-14(12)22-13(19)8-21-15/h8-9H,6-7,10-11H2,1-5H3,(H2,20,25)
InChIKeyOGDBMJVKAIUXDP-UHFFFAOYSA-N
MW471.43 g/mol
LogP3.17
Rot. Bonds9

About (3-amino-2,2-dimethyl-3-oxopropyl) 2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate

(3-amino-2,2-dimethyl-3-oxopropyl) 2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate (PubChem CID 87235156) has the molecular formula C18H27BrN4O4Si and a molecular weight of 471.43 g/mol. Its IUPAC name is (3-amino-2,2-dimethyl-3-oxopropyl) 2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate.

Molecular Properties

Compound Name(3-amino-2,2-dimethyl-3-oxopropyl) 2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate
PubChem CID87235156
Molecular FormulaC18H27BrN4O4Si
Molecular Weight471.43 g/mol
Exact Mass470.10
IUPAC Name(3-amino-2,2-dimethyl-3-oxopropyl) 2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate
SMILESCC(C)(COC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12)C(N)=O
InChIInChI=1S/C18H27BrN4O4Si/c1-18(2,17(20)25)10-27-16(24)12-9-23(11-26-6-7-28(3,4)5)15-14(12)22-13(19)8-21-15/h8-9H,6-7,10-11H2,1-5H3,(H2,20,25)
InChIKeyOGDBMJVKAIUXDP-UHFFFAOYSA-N
XLogP3.17
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2,2-dimethyl-3-oxopropyl) 2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate?
The IUPAC name of (3-amino-2,2-dimethyl-3-oxopropyl) 2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate (CID 87235156) is (3-amino-2,2-dimethyl-3-oxopropyl) 2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate.
What is the SMILES notation for (3-amino-2,2-dimethyl-3-oxopropyl) 2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate?
The canonical SMILES for (3-amino-2,2-dimethyl-3-oxopropyl) 2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate is CC(C)(COC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12)C(N)=O.
What is the InChIKey of (3-amino-2,2-dimethyl-3-oxopropyl) 2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate?
The InChIKey is OGDBMJVKAIUXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O4Si/c1-18(2,17(20)25)10-27-16(24)12-9-23(11-26-6-7-28(3,4)5)15-14(12)22-13(19)8-21-15/h8-9H,6-7,10-11H2,1-5H3,(H2,20,25).
What are the key properties of (3-amino-2,2-dimethyl-3-oxopropyl) 2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate?
(3-amino-2,2-dimethyl-3-oxopropyl) 2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate has a molecular weight of 471.43 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,2-dimethyl-3-oxopropyl) 2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 87235156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).