2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

C23H28N4O — CID 143853823

IUPAC2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC1CCN(Cc2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)C1
InChIInChI=1S/C23H28N4O/c1-15-8-9-27(13-15)14-16-6-5-7-17(10-16)19-12-25-22-20(26-19)18(11-24-22)21(28)23(2,3)4/h5-7,10-12,15H,8-9,13-14H2,1-4H3,(H,24,25)
InChIKeyXLMZOYWYASWIGU-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.70
Rot. Bonds4

About 2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (PubChem CID 143853823) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
PubChem CID143853823
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC1CCN(Cc2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)C1
InChIInChI=1S/C23H28N4O/c1-15-8-9-27(13-15)14-16-6-5-7-17(10-16)19-12-25-22-20(26-19)18(11-24-22)21(28)23(2,3)4/h5-7,10-12,15H,8-9,13-14H2,1-4H3,(H,24,25)
InChIKeyXLMZOYWYASWIGU-UHFFFAOYSA-N
XLogP4.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-1-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 59540774
2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 158117176
1-[2-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540836
3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile
CID 59541044
N-[1-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]-2-iodopyrrolidin-3-yl]methanesulfonamide
CID 68627343
1-[2-(3-hydroxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540675
1-[2-[3-(3-methoxypyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59541040
1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 67347177
3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile
CID 67369907
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
N-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]benzenesulfonamide
CID 59540529
1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540650

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (CID 143853823) is 2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is CC1CCN(Cc2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)C1.
What is the InChIKey of 2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The InChIKey is XLMZOYWYASWIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-15-8-9-27(13-15)14-16-6-5-7-17(10-16)19-12-25-22-20(26-19)18(11-24-22)21(28)23(2,3)4/h5-7,10-12,15H,8-9,13-14H2,1-4H3,(H,24,25).
What are the key properties of 2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one has a molecular weight of 376.50 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 143853823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).