4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)purin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-phenylpurin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-pyridin-2-ylpurin-2-yl]amino]benzonitrile

C84H60N22O — CID 158000075

IUPAC4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)purin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-phenylpurin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-pyridin-2-ylpurin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1-n1c(-c2ccccc2)nc2cnc(Nc3ccc(C#N)cc3)nc21.Cc1cc(/C=C/C#N)cc(C)c1-n1c(-c2ccccn2)nc2cnc(Nc3ccc(C#N)cc3)nc21.Cc1cc(/C=C/C#N)cc(C)c1-n1c(-c2ccco2)nc2cnc(Nc3ccc(C#N)cc3)nc21
InChIInChI=1S/C29H21N7.C28H20N8.C27H19N7O/c1-19-15-22(7-6-14-30)16-20(2)26(19)36-27(23-8-4-3-5-9-23)34-25-18-32-29(35-28(25)36)33-24-12-10-21(17-31)11-13-24;1-18-14-21(6-5-12-29)15-19(2)25(18)36-26(23-7-3-4-13-31-23)34-24-17-32-28(35-27(24)36)33-22-10-8-20(16-30)9-11-22;1-17-13-20(5-3-11-28)14-18(2)24(17)34-25-22(32-26(34)23-6-4-12-35-23)16-30-27(33-25)31-21-9-7-19(15-29)8-10-21/h3-13,15-16,18H,1-2H3,(H,32,33,35);3-11,13-15,17H,1-2H3,(H,32,33,35);3-10,12-14,16H,1-2H3,(H,30,31,33)/b7-6+;6-5+;5-3+
InChIKeyFDPWRJASQDPEAB-ZWXAORERSA-N
MW1393.56 g/mol
LogP17.74
Rot. Bonds15

About 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)purin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-phenylpurin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-pyridin-2-ylpurin-2-yl]amino]benzonitrile

4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)purin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-phenylpurin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-pyridin-2-ylpurin-2-yl]amino]benzonitrile (PubChem CID 158000075) has the molecular formula C84H60N22O and a molecular weight of 1393.56 g/mol. Its IUPAC name is 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)purin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-phenylpurin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-pyridin-2-ylpurin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)purin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-phenylpurin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-pyridin-2-ylpurin-2-yl]amino]benzonitrile
PubChem CID158000075
Molecular FormulaC84H60N22O
Molecular Weight1393.56 g/mol
Exact Mass1392.53
IUPAC Name4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)purin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-phenylpurin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-pyridin-2-ylpurin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1-n1c(-c2ccccc2)nc2cnc(Nc3ccc(C#N)cc3)nc21.Cc1cc(/C=C/C#N)cc(C)c1-n1c(-c2ccccn2)nc2cnc(Nc3ccc(C#N)cc3)nc21.Cc1cc(/C=C/C#N)cc(C)c1-n1c(-c2ccco2)nc2cnc(Nc3ccc(C#N)cc3)nc21
InChIInChI=1S/C29H21N7.C28H20N8.C27H19N7O/c1-19-15-22(7-6-14-30)16-20(2)26(19)36-27(23-8-4-3-5-9-23)34-25-18-32-29(35-28(25)36)33-24-12-10-21(17-31)11-13-24;1-18-14-21(6-5-12-29)15-19(2)25(18)36-26(23-7-3-4-13-31-23)34-24-17-32-28(35-27(24)36)33-22-10-8-20(16-30)9-11-22;1-17-13-20(5-3-11-28)14-18(2)24(17)34-25-22(32-26(34)23-6-4-12-35-23)16-30-27(33-25)31-21-9-7-19(15-29)8-10-21/h3-13,15-16,18H,1-2H3,(H,32,33,35);3-11,13-15,17H,1-2H3,(H,32,33,35);3-10,12-14,16H,1-2H3,(H,30,31,33)/b7-6+;6-5+;5-3+
InChIKeyFDPWRJASQDPEAB-ZWXAORERSA-N
XLogP17.74
TPSA335.66 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001393.56
LogP ≤ 517.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)purin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-phenylpurin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-pyridin-2-ylpurin-2-yl]amino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)purin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-phenylpurin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-pyridin-2-ylpurin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)purin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-phenylpurin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-pyridin-2-ylpurin-2-yl]amino]benzonitrile (CID 158000075) is 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)purin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-phenylpurin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-pyridin-2-ylpurin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)purin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-phenylpurin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-pyridin-2-ylpurin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)purin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-phenylpurin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-pyridin-2-ylpurin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1-n1c(-c2ccccc2)nc2cnc(Nc3ccc(C#N)cc3)nc21.Cc1cc(/C=C/C#N)cc(C)c1-n1c(-c2ccccn2)nc2cnc(Nc3ccc(C#N)cc3)nc21.Cc1cc(/C=C/C#N)cc(C)c1-n1c(-c2ccco2)nc2cnc(Nc3ccc(C#N)cc3)nc21.
What is the InChIKey of 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)purin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-phenylpurin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-pyridin-2-ylpurin-2-yl]amino]benzonitrile?
The InChIKey is FDPWRJASQDPEAB-ZWXAORERSA-N. The full InChI is InChI=1S/C29H21N7.C28H20N8.C27H19N7O/c1-19-15-22(7-6-14-30)16-20(2)26(19)36-27(23-8-4-3-5-9-23)34-25-18-32-29(35-28(25)36)33-24-12-10-21(17-31)11-13-24;1-18-14-21(6-5-12-29)15-19(2)25(18)36-26(23-7-3-4-13-31-23)34-24-17-32-28(35-27(24)36)33-22-10-8-20(16-30)9-11-22;1-17-13-20(5-3-11-28)14-18(2)24(17)34-25-22(32-26(34)23-6-4-12-35-23)16-30-27(33-25)31-21-9-7-19(15-29)8-10-21/h3-13,15-16,18H,1-2H3,(H,32,33,35);3-11,13-15,17H,1-2H3,(H,32,33,35);3-10,12-14,16H,1-2H3,(H,30,31,33)/b7-6+;6-5+;5-3+.
What are the key properties of 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)purin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-phenylpurin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-pyridin-2-ylpurin-2-yl]amino]benzonitrile?
4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)purin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-phenylpurin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-pyridin-2-ylpurin-2-yl]amino]benzonitrile has a molecular weight of 1393.56 g/mol, XLogP of 17.74, 15 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)purin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-phenylpurin-2-yl]amino]benzonitrile;4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-pyridin-2-ylpurin-2-yl]amino]benzonitrile is sourced from PubChem (CID 158000075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).