4-[[4-amino-8-[4-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile

C27H22N6 — CID 121439586

IUPAC4-[[4-amino-8-[4-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile
SMILESCC(=CC#N)c1cc(C)c(-c2cccc3c(N)nc(Nc4ccc(C#N)cc4)nc23)c(C)c1
InChIInChI=1S/C27H22N6/c1-16(11-12-28)20-13-17(2)24(18(3)14-20)22-5-4-6-23-25(22)32-27(33-26(23)30)31-21-9-7-19(15-29)8-10-21/h4-11,13-14H,1-3H3,(H3,30,31,32,33)
InChIKeyDWPSHKNCOCYXSD-UHFFFAOYSA-N
MW430.52 g/mol
LogP6.04
Rot. Bonds4

About 4-[[4-amino-8-[4-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile

4-[[4-amino-8-[4-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile (PubChem CID 121439586) has the molecular formula C27H22N6 and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-[[4-amino-8-[4-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-8-[4-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile
PubChem CID121439586
Molecular FormulaC27H22N6
Molecular Weight430.52 g/mol
Exact Mass430.19
IUPAC Name4-[[4-amino-8-[4-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile
SMILESCC(=CC#N)c1cc(C)c(-c2cccc3c(N)nc(Nc4ccc(C#N)cc4)nc23)c(C)c1
InChIInChI=1S/C27H22N6/c1-16(11-12-28)20-13-17(2)24(18(3)14-20)22-5-4-6-23-25(22)32-27(33-26(23)30)31-21-9-7-19(15-29)8-10-21/h4-11,13-14H,1-3H3,(H3,30,31,32,33)
InChIKeyDWPSHKNCOCYXSD-UHFFFAOYSA-N
XLogP6.04
TPSA111.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 56.04
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-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile
CID 170225750
4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile
CID 140735823
(E)-3-[4-[4-amino-2-[(3,5-dimethyl-2-pyridinyl)amino]quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile
CID 145111755
4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enenitrile;tert-butylphosphane;2-methylpropane;palladium;phosphane;bis(2,2,3,3-tetramethylbutane)
CID 159566464
8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine
CID 139376695
[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-2-[(5-cyano-2-pyridinyl)amino]quinazolin-6-yl]-hydroxyazanium
CID 145111709
5-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-3-ium-2-yl]amino]pyridine-2-carbonitrile
CID 146788170
4-[2-(4-cyanoanilino)quinazolin-4-yl]oxy-3-methylbenzonitrile
CID 46831453
4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile
CID 155928853
4-aminobenzonitrile;(E)-3-[4-(3-chloroisoquinolin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile;4-[[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]isoquinolin-3-yl]amino]benzonitrile
CID 160765405
4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile
CID 156835004
2-(4-cyanoanilino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336078

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-8-[4-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-8-[4-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile (CID 121439586) is 4-[[4-amino-8-[4-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-8-[4-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-8-[4-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile is CC(=CC#N)c1cc(C)c(-c2cccc3c(N)nc(Nc4ccc(C#N)cc4)nc23)c(C)c1.
What is the InChIKey of 4-[[4-amino-8-[4-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile?
The InChIKey is DWPSHKNCOCYXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6/c1-16(11-12-28)20-13-17(2)24(18(3)14-20)22-5-4-6-23-25(22)32-27(33-26(23)30)31-21-9-7-19(15-29)8-10-21/h4-11,13-14H,1-3H3,(H3,30,31,32,33).
What are the key properties of 4-[[4-amino-8-[4-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile?
4-[[4-amino-8-[4-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile has a molecular weight of 430.52 g/mol, XLogP of 6.04, 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-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile is sourced from PubChem (CID 121439586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).