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

C22H26N4O — CID 59540774

IUPAC2,2-dimethyl-1-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CN4CCCC4)c3)nc12
InChIInChI=1S/C22H26N4O/c1-22(2,3)20(27)17-12-23-21-19(17)25-18(13-24-21)16-8-6-7-15(11-16)14-26-9-4-5-10-26/h6-8,11-13H,4-5,9-10,14H2,1-3H3,(H,23,24)
InChIKeyYJEZRDGHSBOUTB-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.45
Rot. Bonds4

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

2,2-dimethyl-1-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (PubChem CID 59540774) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
PubChem CID59540774
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name2,2-dimethyl-1-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CN4CCCC4)c3)nc12
InChIInChI=1S/C22H26N4O/c1-22(2,3)20(27)17-12-23-21-19(17)25-18(13-24-21)16-8-6-7-15(11-16)14-26-9-4-5-10-26/h6-8,11-13H,4-5,9-10,14H2,1-3H3,(H,23,24)
InChIKeyYJEZRDGHSBOUTB-UHFFFAOYSA-N
XLogP4.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 158117176
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
3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile
CID 59541044
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
2,2-dimethyl-3-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanal
CID 87521159
3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile
CID 67369907
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-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one
CID 67371362
1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 67347177
4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid
CID 59541073
1-[2-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540904
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-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (CID 59540774) is 2,2-dimethyl-1-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CN4CCCC4)c3)nc12.
What is the InChIKey of 2,2-dimethyl-1-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The InChIKey is YJEZRDGHSBOUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-22(2,3)20(27)17-12-23-21-19(17)25-18(13-24-21)16-8-6-7-15(11-16)14-26-9-4-5-10-26/h6-8,11-13H,4-5,9-10,14H2,1-3H3,(H,23,24).
What are the key properties of 2,2-dimethyl-1-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
2,2-dimethyl-1-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one has a molecular weight of 362.48 g/mol, XLogP of 4.45, 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-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 59540774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).