2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-amine

C25H19BrN4 — CID 86675707

IUPAC2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-amine
SMILESNc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(Br)nc12
InChIInChI=1S/C25H19BrN4/c26-22-16-28-24-23(29-22)21(27)17-30(24)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H,27H2
InChIKeyMIYRWLMZOUBNAU-UHFFFAOYSA-N
MW455.36 g/mol
LogP5.62
Rot. Bonds4

About 2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-amine

2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-amine (PubChem CID 86675707) has the molecular formula C25H19BrN4 and a molecular weight of 455.36 g/mol. Its IUPAC name is 2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-amine.

Molecular Properties

Compound Name2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-amine
PubChem CID86675707
Molecular FormulaC25H19BrN4
Molecular Weight455.36 g/mol
Exact Mass454.08
IUPAC Name2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-amine
SMILESNc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(Br)nc12
InChIInChI=1S/C25H19BrN4/c26-22-16-28-24-23(29-22)21(27)17-30(24)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H,27H2
InChIKeyMIYRWLMZOUBNAU-UHFFFAOYSA-N
XLogP5.62
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-amine?
The IUPAC name of 2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-amine (CID 86675707) is 2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-amine.
What is the SMILES notation for 2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-amine?
The canonical SMILES for 2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-amine is Nc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(Br)nc12.
What is the InChIKey of 2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-amine?
The InChIKey is MIYRWLMZOUBNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN4/c26-22-16-28-24-23(29-22)21(27)17-30(24)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H,27H2.
What are the key properties of 2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-amine?
2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-amine has a molecular weight of 455.36 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-amine is sourced from PubChem (CID 86675707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).