2-bromo-3-methyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine

C17H16BrN3O2 — CID 58382269

IUPAC2-bromo-3-methyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCc1nc2[nH]c(-c3ccc(C4(C)OCCO4)cc3)cc2nc1Br
InChIInChI=1S/C17H16BrN3O2/c1-10-15(18)20-14-9-13(21-16(14)19-10)11-3-5-12(6-4-11)17(2)22-7-8-23-17/h3-6,9H,7-8H2,1-2H3,(H,19,21)
InChIKeyAFZHTEPLYGTLQW-UHFFFAOYSA-N
MW374.24 g/mol
LogP3.92
Rot. Bonds2

About 2-bromo-3-methyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine

2-bromo-3-methyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 58382269) has the molecular formula C17H16BrN3O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is 2-bromo-3-methyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-bromo-3-methyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
PubChem CID58382269
Molecular FormulaC17H16BrN3O2
Molecular Weight374.24 g/mol
Exact Mass373.04
IUPAC Name2-bromo-3-methyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCc1nc2[nH]c(-c3ccc(C4(C)OCCO4)cc3)cc2nc1Br
InChIInChI=1S/C17H16BrN3O2/c1-10-15(18)20-14-9-13(21-16(14)19-10)11-3-5-12(6-4-11)17(2)22-7-8-23-17/h3-6,9H,7-8H2,1-2H3,(H,19,21)
InChIKeyAFZHTEPLYGTLQW-UHFFFAOYSA-N
XLogP3.92
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 2-bromo-3-methyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine (CID 58382269) is 2-bromo-3-methyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 2-bromo-3-methyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 2-bromo-3-methyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine is Cc1nc2[nH]c(-c3ccc(C4(C)OCCO4)cc3)cc2nc1Br.
What is the InChIKey of 2-bromo-3-methyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is AFZHTEPLYGTLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2/c1-10-15(18)20-14-9-13(21-16(14)19-10)11-3-5-12(6-4-11)17(2)22-7-8-23-17/h3-6,9H,7-8H2,1-2H3,(H,19,21).
What are the key properties of 2-bromo-3-methyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
2-bromo-3-methyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 374.24 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 58382269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).