4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile

C23H19N8+ — CID 123570196

IUPAC4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C23H18N8/c1-14-10-17(4-3-9-24)11-15(2)19(14)29-23-30-21-20(26-13-27-21)22(31-23)28-18-7-5-16(12-25)6-8-18/h3-8,10-11,13H,1-2H3,(H3,26,27,28,29,30,31)/p+1/b4-3+
InChIKeyWDKLSSQFUZSBPX-ONEGZZNKSA-O
MW407.46 g/mol
LogP4.28
Rot. Bonds5

About 4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile

4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile (PubChem CID 123570196) has the molecular formula C23H19N8+ and a molecular weight of 407.46 g/mol. Its IUPAC name is 4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile
PubChem CID123570196
Molecular FormulaC23H19N8+
Molecular Weight407.46 g/mol
Exact Mass407.17
IUPAC Name4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C23H18N8/c1-14-10-17(4-3-9-24)11-15(2)19(14)29-23-30-21-20(26-13-27-21)22(31-23)28-18-7-5-16(12-25)6-8-18/h3-8,10-11,13H,1-2H3,(H3,26,27,28,29,30,31)/p+1/b4-3+
InChIKeyWDKLSSQFUZSBPX-ONEGZZNKSA-O
XLogP4.28
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile
CID 11407680
4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71735961
4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 76560002
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile
CID 72541792
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71736124
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile
CID 24876120
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile
CID 76590317
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile
CID 59535877
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydron
CID 70678951
2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid
CID 74381392
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(nitrosomethyl)pyrimidin-2-yl]amino]benzonitrile
CID 123349535
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile
CID 11539515

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile (CID 123570196) is 4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)c2[nH]c[nH+]c2n1.
What is the InChIKey of 4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile?
The InChIKey is WDKLSSQFUZSBPX-ONEGZZNKSA-O. The full InChI is InChI=1S/C23H18N8/c1-14-10-17(4-3-9-24)11-15(2)19(14)29-23-30-21-20(26-13-27-21)22(31-23)28-18-7-5-16(12-25)6-8-18/h3-8,10-11,13H,1-2H3,(H3,26,27,28,29,30,31)/p+1/b4-3+.
What are the key properties of 4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile?
4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile has a molecular weight of 407.46 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile is sourced from PubChem (CID 123570196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).