[2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate

C17H23BrN4O3 — CID 86677996

IUPAC[2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)NC(=O)c1cn(COC(=O)C(C)(C)C)c2ncc(Br)nc12
InChIInChI=1S/C17H23BrN4O3/c1-16(2,3)15(24)25-9-22-8-10(14(23)21-17(4,5)6)12-13(22)19-7-11(18)20-12/h7-8H,9H2,1-6H3,(H,21,23)
InChIKeyDKUHKTJOKYHLGZ-UHFFFAOYSA-N
MW411.30 g/mol
LogP3.27
Rot. Bonds3

About [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate

[2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate (PubChem CID 86677996) has the molecular formula C17H23BrN4O3 and a molecular weight of 411.30 g/mol. Its IUPAC name is [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate
PubChem CID86677996
Molecular FormulaC17H23BrN4O3
Molecular Weight411.30 g/mol
Exact Mass410.10
IUPAC Name[2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)NC(=O)c1cn(COC(=O)C(C)(C)C)c2ncc(Br)nc12
InChIInChI=1S/C17H23BrN4O3/c1-16(2,3)15(24)25-9-22-8-10(14(23)21-17(4,5)6)12-13(22)19-7-11(18)20-12/h7-8H,9H2,1-6H3,(H,21,23)
InChIKeyDKUHKTJOKYHLGZ-UHFFFAOYSA-N
XLogP3.27
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate (CID 86677996) is [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)NC(=O)c1cn(COC(=O)C(C)(C)C)c2ncc(Br)nc12.
What is the InChIKey of [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is DKUHKTJOKYHLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O3/c1-16(2,3)15(24)25-9-22-8-10(14(23)21-17(4,5)6)12-13(22)19-7-11(18)20-12/h7-8H,9H2,1-6H3,(H,21,23).
What are the key properties of [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate?
[2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 411.30 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 86677996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).