1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C21H23BrN4O — CID 59540556

IUPAC1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c(Br)[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12
InChIInChI=1S/C21H23BrN4O/c1-21(2,3)18(27)16-17-20(25-19(16)22)23-12-15(24-17)13-7-6-8-14(11-13)26-9-4-5-10-26/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,23,25)
InChIKeyPPXOHYLGFSRCMD-UHFFFAOYSA-N
MW427.35 g/mol
LogP5.22
Rot. Bonds3

About 1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 59540556) has the molecular formula C21H23BrN4O and a molecular weight of 427.35 g/mol. Its IUPAC name is 1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID59540556
Molecular FormulaC21H23BrN4O
Molecular Weight427.35 g/mol
Exact Mass426.11
IUPAC Name1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c(Br)[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12
InChIInChI=1S/C21H23BrN4O/c1-21(2,3)18(27)16-17-20(25-19(16)22)23-12-15(24-17)13-7-6-8-14(11-13)26-9-4-5-10-26/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,23,25)
InChIKeyPPXOHYLGFSRCMD-UHFFFAOYSA-N
XLogP5.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.35
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 59540556) is 1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c(Br)[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12.
What is the InChIKey of 1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is PPXOHYLGFSRCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O/c1-21(2,3)18(27)16-17-20(25-19(16)22)23-12-15(24-17)13-7-6-8-14(11-13)26-9-4-5-10-26/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,23,25).
What are the key properties of 1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 427.35 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59540556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).