3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]butan-2-one

C22H26N4O — CID 68626844

IUPAC3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]butan-2-one
SMILESCC(=O)C(C)(C)Cc1c[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12
InChIInChI=1S/C22H26N4O/c1-15(27)22(2,3)12-17-13-23-21-20(17)25-19(14-24-21)16-7-6-8-18(11-16)26-9-4-5-10-26/h6-8,11,13-14H,4-5,9-10,12H2,1-3H3,(H,23,24)
InChIKeySCAHSUKWLQTISG-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.38
Rot. Bonds5

About 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]butan-2-one

3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]butan-2-one (PubChem CID 68626844) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]butan-2-one
PubChem CID68626844
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]butan-2-one
SMILESCC(=O)C(C)(C)Cc1c[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12
InChIInChI=1S/C22H26N4O/c1-15(27)22(2,3)12-17-13-23-21-20(17)25-19(14-24-21)16-7-6-8-18(11-16)26-9-4-5-10-26/h6-8,11,13-14H,4-5,9-10,12H2,1-3H3,(H,23,24)
InChIKeySCAHSUKWLQTISG-UHFFFAOYSA-N
XLogP4.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]butan-2-one (CID 68626844) is 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]butan-2-one is CC(=O)C(C)(C)Cc1c[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12.
What is the InChIKey of 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]butan-2-one?
The InChIKey is SCAHSUKWLQTISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-15(27)22(2,3)12-17-13-23-21-20(17)25-19(14-24-21)16-7-6-8-18(11-16)26-9-4-5-10-26/h6-8,11,13-14H,4-5,9-10,12H2,1-3H3,(H,23,24).
What are the key properties of 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]butan-2-one?
3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]butan-2-one has a molecular weight of 362.48 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]butan-2-one is sourced from PubChem (CID 68626844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).