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

C26H19FN6 — CID 122519732

IUPAC4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-fluoroquinazolin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1-c1cc(F)cc2c(N)nc(Nc3ccc(C#N)cc3)nc12
InChIInChI=1S/C26H19FN6/c1-15-10-18(4-3-9-28)11-16(2)23(15)21-12-19(27)13-22-24(21)32-26(33-25(22)30)31-20-7-5-17(14-29)6-8-20/h3-8,10-13H,1-2H3,(H3,30,31,32,33)/b4-3+
InChIKeyTZNCXDDIHGEKIK-ONEGZZNKSA-N
MW434.48 g/mol
LogP5.79
Rot. Bonds4

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

4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-fluoroquinazolin-2-yl]amino]benzonitrile (PubChem CID 122519732) has the molecular formula C26H19FN6 and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-fluoroquinazolin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-fluoroquinazolin-2-yl]amino]benzonitrile
PubChem CID122519732
Molecular FormulaC26H19FN6
Molecular Weight434.48 g/mol
Exact Mass434.17
IUPAC Name4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-fluoroquinazolin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1-c1cc(F)cc2c(N)nc(Nc3ccc(C#N)cc3)nc12
InChIInChI=1S/C26H19FN6/c1-15-10-18(4-3-9-28)11-16(2)23(15)21-12-19(27)13-22-24(21)32-26(33-25(22)30)31-20-7-5-17(14-29)6-8-20/h3-8,10-13H,1-2H3,(H3,30,31,32,33)/b4-3+
InChIKeyTZNCXDDIHGEKIK-ONEGZZNKSA-N
XLogP5.79
TPSA111.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-fluoroquinazolin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

Senexin A
CID 56927063
4,6,8-trimethyl-N-(4,4,6-trimethyl-1,4-dihydropyrimidin-2-yl)quinazolin-2-amine
CID 777317
N~2~-(3,4-dimethylphenyl)-2,4-quinazolinediamine hydrochloride
CID 2975866
6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine
CID 5288016
5-Methyl-6-phenylquinazoline-2,4-diamine
CID 25271556
1-(6-Fluoro-4-phenylquinazolin-2-yl)guanidine
CID 2960739
Quinazoline, 2,4-dianilino-
CID 213847
2,4-Diamino-6-methylquinazoline
CID 345652
5-Phenethylquinazoline-2,4-diamine
CID 490662
N-(3,4-dimethylphenyl)-6-methylquinazolin-4-amine
CID 720610
1,4,8-Trimethyl-12-quinolino[2,3-b]quinolinamine
CID 865238
4-(2-{[(2-Aminoquinolin-7-Yl)methyl]amino}ethyl)-2-Methylbenzonitrile
CID 121250396

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-fluoroquinazolin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-fluoroquinazolin-2-yl]amino]benzonitrile (CID 122519732) is 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-fluoroquinazolin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-fluoroquinazolin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-fluoroquinazolin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1-c1cc(F)cc2c(N)nc(Nc3ccc(C#N)cc3)nc12.
What is the InChIKey of 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-fluoroquinazolin-2-yl]amino]benzonitrile?
The InChIKey is TZNCXDDIHGEKIK-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H19FN6/c1-15-10-18(4-3-9-28)11-16(2)23(15)21-12-19(27)13-22-24(21)32-26(33-25(22)30)31-20-7-5-17(14-29)6-8-20/h3-8,10-13H,1-2H3,(H3,30,31,32,33)/b4-3+.
What are the key properties of 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-fluoroquinazolin-2-yl]amino]benzonitrile?
4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-fluoroquinazolin-2-yl]amino]benzonitrile has a molecular weight of 434.48 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-fluoroquinazolin-2-yl]amino]benzonitrile is sourced from PubChem (CID 122519732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).