4-[[5-(6-ethyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile

C26H21N7 — CID 16731882

IUPAC4-[[5-(6-ethyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile
SMILESCCc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3nccnc3c2)n1
InChIInChI=1S/C26H21N7/c1-2-19-4-3-5-22(31-19)26-25(18-8-11-21-23(14-18)29-13-12-28-21)32-24(33-26)16-30-20-9-6-17(15-27)7-10-20/h3-14,30H,2,16H2,1H3,(H,32,33)
InChIKeyIEFVWVSOFCTFGY-UHFFFAOYSA-N
MW431.50 g/mol
LogP5.13
Rot. Bonds6

About 4-[[5-(6-ethyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile

4-[[5-(6-ethyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile (PubChem CID 16731882) has the molecular formula C26H21N7 and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[[5-(6-ethyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[5-(6-ethyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile
PubChem CID16731882
Molecular FormulaC26H21N7
Molecular Weight431.50 g/mol
Exact Mass431.19
IUPAC Name4-[[5-(6-ethyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile
SMILESCCc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3nccnc3c2)n1
InChIInChI=1S/C26H21N7/c1-2-19-4-3-5-22(31-19)26-25(18-8-11-21-23(14-18)29-13-12-28-21)32-24(33-26)16-30-20-9-6-17(15-27)7-10-20/h3-14,30H,2,16H2,1H3,(H,32,33)
InChIKeyIEFVWVSOFCTFGY-UHFFFAOYSA-N
XLogP5.13
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(6-ethyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile?
The IUPAC name of 4-[[5-(6-ethyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile (CID 16731882) is 4-[[5-(6-ethyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile.
What is the SMILES notation for 4-[[5-(6-ethyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile?
The canonical SMILES for 4-[[5-(6-ethyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile is CCc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3nccnc3c2)n1.
What is the InChIKey of 4-[[5-(6-ethyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile?
The InChIKey is IEFVWVSOFCTFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7/c1-2-19-4-3-5-22(31-19)26-25(18-8-11-21-23(14-18)29-13-12-28-21)32-24(33-26)16-30-20-9-6-17(15-27)7-10-20/h3-14,30H,2,16H2,1H3,(H,32,33).
What are the key properties of 4-[[5-(6-ethyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile?
4-[[5-(6-ethyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile has a molecular weight of 431.50 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(6-ethyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile is sourced from PubChem (CID 16731882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).