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

C22H26N4O2 — CID 59541040

IUPAC1-[2-[3-(3-methoxypyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCOC1CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)C1
InChIInChI=1S/C22H26N4O2/c1-22(2,3)20(27)17-11-23-21-19(17)25-18(12-24-21)14-6-5-7-15(10-14)26-9-8-16(13-26)28-4/h5-7,10-12,16H,8-9,13H2,1-4H3,(H,23,24)
InChIKeyKGKFOGOZZZXJEI-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.08
Rot. Bonds4

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

1-[2-[3-(3-methoxypyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 59541040) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[2-[3-(3-methoxypyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-(3-methoxypyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID59541040
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-[2-[3-(3-methoxypyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCOC1CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)C1
InChIInChI=1S/C22H26N4O2/c1-22(2,3)20(27)17-11-23-21-19(17)25-18(12-24-21)14-6-5-7-15(10-14)26-9-8-16(13-26)28-4/h5-7,10-12,16H,8-9,13H2,1-4H3,(H,23,24)
InChIKeyKGKFOGOZZZXJEI-UHFFFAOYSA-N
XLogP4.08
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3-methoxypyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-[3-(3-methoxypyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 59541040) is 1-[2-[3-(3-methoxypyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-[3-(3-methoxypyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-[3-(3-methoxypyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is COC1CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)C1.
What is the InChIKey of 1-[2-[3-(3-methoxypyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is KGKFOGOZZZXJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-22(2,3)20(27)17-11-23-21-19(17)25-18(12-24-21)14-6-5-7-15(10-14)26-9-8-16(13-26)28-4/h5-7,10-12,16H,8-9,13H2,1-4H3,(H,23,24).
What are the key properties of 1-[2-[3-(3-methoxypyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[2-[3-(3-methoxypyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 378.48 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3-methoxypyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59541040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).