tert-butyl 4-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C22H33BrN4O3Si — CID 141466932

IUPACtert-butyl 4-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cn(COCC[Si](C)(C)C)c3ncc(Br)nc23)CC1
InChIInChI=1S/C22H33BrN4O3Si/c1-22(2,3)30-21(28)26-9-7-16(8-10-26)17-14-27(15-29-11-12-31(4,5)6)20-19(17)25-18(23)13-24-20/h7,13-14H,8-12,15H2,1-6H3
InChIKeyFYCABLJUQPZCKT-UHFFFAOYSA-N
MW509.52 g/mol
LogP5.53
Rot. Bonds6

About tert-butyl 4-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 141466932) has the molecular formula C22H33BrN4O3Si and a molecular weight of 509.52 g/mol. Its IUPAC name is tert-butyl 4-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID141466932
Molecular FormulaC22H33BrN4O3Si
Molecular Weight509.52 g/mol
Exact Mass508.15
IUPAC Nametert-butyl 4-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cn(COCC[Si](C)(C)C)c3ncc(Br)nc23)CC1
InChIInChI=1S/C22H33BrN4O3Si/c1-22(2,3)30-21(28)26-9-7-16(8-10-26)17-14-27(15-29-11-12-31(4,5)6)20-19(17)25-18(23)13-24-20/h7,13-14H,8-12,15H2,1-6H3
InChIKeyFYCABLJUQPZCKT-UHFFFAOYSA-N
XLogP5.53
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl 4-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 141466932) is tert-butyl 4-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cn(COCC[Si](C)(C)C)c3ncc(Br)nc23)CC1.
What is the InChIKey of tert-butyl 4-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FYCABLJUQPZCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BrN4O3Si/c1-22(2,3)30-21(28)26-9-7-16(8-10-26)17-14-27(15-29-11-12-31(4,5)6)20-19(17)25-18(23)13-24-20/h7,13-14H,8-12,15H2,1-6H3.
What are the key properties of tert-butyl 4-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 509.52 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 141466932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).