3-[[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile

C25H19N7 — CID 16654987

IUPAC3-[[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile
SMILESCc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3nccnc3c2)n1
InChIInChI=1S/C25H19N7/c1-16-4-2-7-21(30-16)25-24(18-8-9-20-22(13-18)28-11-10-27-20)31-23(32-25)15-29-19-6-3-5-17(12-19)14-26/h2-13,29H,15H2,1H3,(H,31,32)
InChIKeySVFWZNDJPVECNU-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.87
Rot. Bonds5

About 3-[[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile

3-[[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile (PubChem CID 16654987) has the molecular formula C25H19N7 and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-[[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-[[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile
PubChem CID16654987
Molecular FormulaC25H19N7
Molecular Weight417.48 g/mol
Exact Mass417.17
IUPAC Name3-[[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile
SMILESCc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3nccnc3c2)n1
InChIInChI=1S/C25H19N7/c1-16-4-2-7-21(30-16)25-24(18-8-9-20-22(13-18)28-11-10-27-20)31-23(32-25)15-29-19-6-3-5-17(12-19)14-26/h2-13,29H,15H2,1H3,(H,31,32)
InChIKeySVFWZNDJPVECNU-UHFFFAOYSA-N
XLogP4.87
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile?
The IUPAC name of 3-[[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile (CID 16654987) is 3-[[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile.
What is the SMILES notation for 3-[[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile?
The canonical SMILES for 3-[[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile is Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3nccnc3c2)n1.
What is the InChIKey of 3-[[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile?
The InChIKey is SVFWZNDJPVECNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7/c1-16-4-2-7-21(30-16)25-24(18-8-9-20-22(13-18)28-11-10-27-20)31-23(32-25)15-29-19-6-3-5-17(12-19)14-26/h2-13,29H,15H2,1H3,(H,31,32).
What are the key properties of 3-[[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile?
3-[[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile has a molecular weight of 417.48 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile is sourced from PubChem (CID 16654987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).