3-[3-[1-(2-imino-5H-pyrrolo[2,3-b]pyrazin-1-yl)ethenyl]-5-methylpiperidin-1-yl]-3-oxopropanenitrile

C17H20N6O — CID 143912083

IUPAC3-[3-[1-(2-imino-5H-pyrrolo[2,3-b]pyrazin-1-yl)ethenyl]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILES[H]/N=c1\cnc2[nH]ccc2n1C(=C)C1CC(C)CN(C(=O)CC#N)C1
InChIInChI=1S/C17H20N6O/c1-11-7-13(10-22(9-11)16(24)3-5-18)12(2)23-14-4-6-20-17(14)21-8-15(23)19/h4,6,8,11,13,19-20H,2-3,7,9-10H2,1H3/b19-15+
InChIKeyQGKMTAUGYWLTBW-XDJHFCHBSA-N
MW324.39 g/mol
LogP1.71
Rot. Bonds3

About 3-[3-[1-(2-imino-5H-pyrrolo[2,3-b]pyrazin-1-yl)ethenyl]-5-methylpiperidin-1-yl]-3-oxopropanenitrile

3-[3-[1-(2-imino-5H-pyrrolo[2,3-b]pyrazin-1-yl)ethenyl]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 143912083) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 3-[3-[1-(2-imino-5H-pyrrolo[2,3-b]pyrazin-1-yl)ethenyl]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-[1-(2-imino-5H-pyrrolo[2,3-b]pyrazin-1-yl)ethenyl]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
PubChem CID143912083
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name3-[3-[1-(2-imino-5H-pyrrolo[2,3-b]pyrazin-1-yl)ethenyl]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILES[H]/N=c1\cnc2[nH]ccc2n1C(=C)C1CC(C)CN(C(=O)CC#N)C1
InChIInChI=1S/C17H20N6O/c1-11-7-13(10-22(9-11)16(24)3-5-18)12(2)23-14-4-6-20-17(14)21-8-15(23)19/h4,6,8,11,13,19-20H,2-3,7,9-10H2,1H3/b19-15+
InChIKeyQGKMTAUGYWLTBW-XDJHFCHBSA-N
XLogP1.71
TPSA101.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-[1-(2-imino-5H-pyrrolo[2,3-b]pyrazin-1-yl)ethenyl]-5-methylpiperidin-1-yl]-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(2-imino-5H-pyrrolo[2,3-b]pyrazin-1-yl)ethenyl]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-[1-(2-imino-5H-pyrrolo[2,3-b]pyrazin-1-yl)ethenyl]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 143912083) is 3-[3-[1-(2-imino-5H-pyrrolo[2,3-b]pyrazin-1-yl)ethenyl]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-[1-(2-imino-5H-pyrrolo[2,3-b]pyrazin-1-yl)ethenyl]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-[1-(2-imino-5H-pyrrolo[2,3-b]pyrazin-1-yl)ethenyl]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is [H]/N=c1\cnc2[nH]ccc2n1C(=C)C1CC(C)CN(C(=O)CC#N)C1.
What is the InChIKey of 3-[3-[1-(2-imino-5H-pyrrolo[2,3-b]pyrazin-1-yl)ethenyl]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is QGKMTAUGYWLTBW-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H20N6O/c1-11-7-13(10-22(9-11)16(24)3-5-18)12(2)23-14-4-6-20-17(14)21-8-15(23)19/h4,6,8,11,13,19-20H,2-3,7,9-10H2,1H3/b19-15+.
What are the key properties of 3-[3-[1-(2-imino-5H-pyrrolo[2,3-b]pyrazin-1-yl)ethenyl]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
3-[3-[1-(2-imino-5H-pyrrolo[2,3-b]pyrazin-1-yl)ethenyl]-5-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 324.39 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(2-imino-5H-pyrrolo[2,3-b]pyrazin-1-yl)ethenyl]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 143912083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).