4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(methylamino)quinazolin-2-yl]amino]benzonitrile

C27H22N6 — CID 121439598

IUPAC4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(methylamino)quinazolin-2-yl]amino]benzonitrile
SMILESCNc1nc(Nc2ccc(C#N)cc2)nc2c(-c3c(C)cc(/C=C/C#N)cc3C)cccc12
InChIInChI=1S/C27H22N6/c1-17-14-20(6-5-13-28)15-18(2)24(17)22-7-4-8-23-25(22)32-27(33-26(23)30-3)31-21-11-9-19(16-29)10-12-21/h4-12,14-15H,1-3H3,(H2,30,31,32,33)/b6-5+
InChIKeyNDYYIWUPVGCXNM-AATRIKPKSA-N
MW430.52 g/mol
LogP6.11
Rot. Bonds5

About 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(methylamino)quinazolin-2-yl]amino]benzonitrile

4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(methylamino)quinazolin-2-yl]amino]benzonitrile (PubChem CID 121439598) has the molecular formula C27H22N6 and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(methylamino)quinazolin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(methylamino)quinazolin-2-yl]amino]benzonitrile
PubChem CID121439598
Molecular FormulaC27H22N6
Molecular Weight430.52 g/mol
Exact Mass430.19
IUPAC Name4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(methylamino)quinazolin-2-yl]amino]benzonitrile
SMILESCNc1nc(Nc2ccc(C#N)cc2)nc2c(-c3c(C)cc(/C=C/C#N)cc3C)cccc12
InChIInChI=1S/C27H22N6/c1-17-14-20(6-5-13-28)15-18(2)24(17)22-7-4-8-23-25(22)32-27(33-26(23)30-3)31-21-11-9-19(16-29)10-12-21/h4-12,14-15H,1-3H3,(H2,30,31,32,33)/b6-5+
InChIKeyNDYYIWUPVGCXNM-AATRIKPKSA-N
XLogP6.11
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(methylamino)quinazolin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(methylamino)quinazolin-2-yl]amino]benzonitrile (CID 121439598) is 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(methylamino)quinazolin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(methylamino)quinazolin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(methylamino)quinazolin-2-yl]amino]benzonitrile is CNc1nc(Nc2ccc(C#N)cc2)nc2c(-c3c(C)cc(/C=C/C#N)cc3C)cccc12.
What is the InChIKey of 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(methylamino)quinazolin-2-yl]amino]benzonitrile?
The InChIKey is NDYYIWUPVGCXNM-AATRIKPKSA-N. The full InChI is InChI=1S/C27H22N6/c1-17-14-20(6-5-13-28)15-18(2)24(17)22-7-4-8-23-25(22)32-27(33-26(23)30-3)31-21-11-9-19(16-29)10-12-21/h4-12,14-15H,1-3H3,(H2,30,31,32,33)/b6-5+.
What are the key properties of 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(methylamino)quinazolin-2-yl]amino]benzonitrile?
4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(methylamino)quinazolin-2-yl]amino]benzonitrile has a molecular weight of 430.52 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(methylamino)quinazolin-2-yl]amino]benzonitrile is sourced from PubChem (CID 121439598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).