1-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C22H24N4O — CID 59540881

IUPAC1-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CC5CC4C5)c3)nc12
InChIInChI=1S/C22H24N4O/c1-22(2,3)20(27)17-10-23-21-19(17)25-18(11-24-21)14-5-4-6-15(9-14)26-12-13-7-16(26)8-13/h4-6,9-11,13,16H,7-8,12H2,1-3H3,(H,23,24)
InChIKeyIQEKKINQHHDHEN-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.45
Rot. Bonds3

About 1-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 59540881) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID59540881
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name1-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CC5CC4C5)c3)nc12
InChIInChI=1S/C22H24N4O/c1-22(2,3)20(27)17-10-23-21-19(17)25-18(11-24-21)14-5-4-6-15(9-14)26-12-13-7-16(26)8-13/h4-6,9-11,13,16H,7-8,12H2,1-3H3,(H,23,24)
InChIKeyIQEKKINQHHDHEN-UHFFFAOYSA-N
XLogP4.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 59540881) is 1-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CC5CC4C5)c3)nc12.
What is the InChIKey of 1-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is IQEKKINQHHDHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-22(2,3)20(27)17-10-23-21-19(17)25-18(11-24-21)14-5-4-6-15(9-14)26-12-13-7-16(26)8-13/h4-6,9-11,13,16H,7-8,12H2,1-3H3,(H,23,24).
What are the key properties of 1-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 360.46 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59540881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).