4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile

C31H26N8O3 — CID 11467085

IUPAC4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile
SMILESCOc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Nc4c(OC)cc(/C=C/C#N)cc4OC)c32)cc1
InChIInChI=1S/C31H26N8O3/c1-40-24-12-8-21(9-13-24)18-39-19-34-29-28(39)30(38-31(37-29)35-23-10-6-20(17-33)7-11-23)36-27-25(41-2)15-22(5-4-14-32)16-26(27)42-3/h4-13,15-16,19H,18H2,1-3H3,(H2,35,36,37,38)/b5-4+
InChIKeyKHJAWBGVUNAFNO-SNAWJCMRSA-N
MW558.60 g/mol
LogP5.80
Rot. Bonds10

About 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile

4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile (PubChem CID 11467085) has the molecular formula C31H26N8O3 and a molecular weight of 558.60 g/mol. Its IUPAC name is 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile
PubChem CID11467085
Molecular FormulaC31H26N8O3
Molecular Weight558.60 g/mol
Exact Mass558.21
IUPAC Name4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile
SMILESCOc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Nc4c(OC)cc(/C=C/C#N)cc4OC)c32)cc1
InChIInChI=1S/C31H26N8O3/c1-40-24-12-8-21(9-13-24)18-39-19-34-29-28(39)30(38-31(37-29)35-23-10-6-20(17-33)7-11-23)36-27-25(41-2)15-22(5-4-14-32)16-26(27)42-3/h4-13,15-16,19H,18H2,1-3H3,(H2,35,36,37,38)/b5-4+
InChIKeyKHJAWBGVUNAFNO-SNAWJCMRSA-N
XLogP5.80
TPSA142.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile (CID 11467085) is 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile is COc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Nc4c(OC)cc(/C=C/C#N)cc4OC)c32)cc1.
What is the InChIKey of 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile?
The InChIKey is KHJAWBGVUNAFNO-SNAWJCMRSA-N. The full InChI is InChI=1S/C31H26N8O3/c1-40-24-12-8-21(9-13-24)18-39-19-34-29-28(39)30(38-31(37-29)35-23-10-6-20(17-33)7-11-23)36-27-25(41-2)15-22(5-4-14-32)16-26(27)42-3/h4-13,15-16,19H,18H2,1-3H3,(H2,35,36,37,38)/b5-4+.
What are the key properties of 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile?
4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile has a molecular weight of 558.60 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile is sourced from PubChem (CID 11467085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).