6-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]pyrazine-2,3-dicarbonitrile

C21H5N11 — CID 135232341

IUPAC6-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]pyrazine-2,3-dicarbonitrile
SMILESC#Cc1nc2nc3ccc(-c4cnc5nc(C#N)c(C#N)nc5n4)cc3nc2nc1C#N
InChIInChI=1S/C21H5N11/c1-2-11-14(6-22)30-21-20(26-11)27-12-4-3-10(5-13(12)28-21)17-9-25-18-19(32-17)31-16(8-24)15(7-23)29-18/h1,3-5,9H
InChIKeySWBRDLJIKWKKAL-UHFFFAOYSA-N
MW411.35 g/mol
LogP1.57
Rot. Bonds1

About 6-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]pyrazine-2,3-dicarbonitrile

6-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]pyrazine-2,3-dicarbonitrile (PubChem CID 135232341) has the molecular formula C21H5N11 and a molecular weight of 411.35 g/mol. Its IUPAC name is 6-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]pyrazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name6-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]pyrazine-2,3-dicarbonitrile
PubChem CID135232341
Molecular FormulaC21H5N11
Molecular Weight411.35 g/mol
Exact Mass411.07
IUPAC Name6-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]pyrazine-2,3-dicarbonitrile
SMILESC#Cc1nc2nc3ccc(-c4cnc5nc(C#N)c(C#N)nc5n4)cc3nc2nc1C#N
InChIInChI=1S/C21H5N11/c1-2-11-14(6-22)30-21-20(26-11)27-12-4-3-10(5-13(12)28-21)17-9-25-18-19(32-17)31-16(8-24)15(7-23)29-18/h1,3-5,9H
InChIKeySWBRDLJIKWKKAL-UHFFFAOYSA-N
XLogP1.57
TPSA174.49 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.35
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]pyrazine-2,3-dicarbonitrile?
The IUPAC name of 6-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]pyrazine-2,3-dicarbonitrile (CID 135232341) is 6-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]pyrazine-2,3-dicarbonitrile.
What is the SMILES notation for 6-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]pyrazine-2,3-dicarbonitrile?
The canonical SMILES for 6-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]pyrazine-2,3-dicarbonitrile is C#Cc1nc2nc3ccc(-c4cnc5nc(C#N)c(C#N)nc5n4)cc3nc2nc1C#N.
What is the InChIKey of 6-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]pyrazine-2,3-dicarbonitrile?
The InChIKey is SWBRDLJIKWKKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H5N11/c1-2-11-14(6-22)30-21-20(26-11)27-12-4-3-10(5-13(12)28-21)17-9-25-18-19(32-17)31-16(8-24)15(7-23)29-18/h1,3-5,9H.
What are the key properties of 6-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]pyrazine-2,3-dicarbonitrile?
6-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]pyrazine-2,3-dicarbonitrile has a molecular weight of 411.35 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]pyrazine-2,3-dicarbonitrile is sourced from PubChem (CID 135232341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).