4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile

C26H23N5 — CID 170225750

IUPAC4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile
SMILESC/C=C/c1cc(C)c(-c2cccc3c(N)nc(Nc4ccc(C#N)cc4)nc23)c(C)c1
InChIInChI=1S/C26H23N5/c1-4-6-19-13-16(2)23(17(3)14-19)21-7-5-8-22-24(21)30-26(31-25(22)28)29-20-11-9-18(15-27)10-12-20/h4-14H,1-3H3,(H3,28,29,30,31)/b6-4+
InChIKeyBAHHWYXMUURYNM-GQCTYLIASA-N
MW405.51 g/mol
LogP6.14
Rot. Bonds4

About 4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile

4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile (PubChem CID 170225750) has the molecular formula C26H23N5 and a molecular weight of 405.51 g/mol. Its IUPAC name is 4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile
PubChem CID170225750
Molecular FormulaC26H23N5
Molecular Weight405.51 g/mol
Exact Mass405.20
IUPAC Name4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile
SMILESC/C=C/c1cc(C)c(-c2cccc3c(N)nc(Nc4ccc(C#N)cc4)nc23)c(C)c1
InChIInChI=1S/C26H23N5/c1-4-6-19-13-16(2)23(17(3)14-19)21-7-5-8-22-24(21)30-26(31-25(22)28)29-20-11-9-18(15-27)10-12-20/h4-14H,1-3H3,(H3,28,29,30,31)/b6-4+
InChIKeyBAHHWYXMUURYNM-GQCTYLIASA-N
XLogP6.14
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[[4-amino-8-[4-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile
CID 121439586
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
8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine
CID 139376695
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
[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-2-[(5-cyano-2-pyridinyl)amino]quinazolin-6-yl]-hydroxyazanium
CID 145111709
6-bromo-8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-2-N-(4-propylphenyl)quinazoline-2,4-diamine
CID 139376464
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
5-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-3-ium-2-yl]amino]pyridine-2-carbonitrile
CID 146788170
8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-N-(4-methylphenyl)quinazolin-2-amine
CID 139376721
(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile
CID 163760795
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile
CID 72541792

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile (CID 170225750) is 4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile is C/C=C/c1cc(C)c(-c2cccc3c(N)nc(Nc4ccc(C#N)cc4)nc23)c(C)c1.
What is the InChIKey of 4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile?
The InChIKey is BAHHWYXMUURYNM-GQCTYLIASA-N. The full InChI is InChI=1S/C26H23N5/c1-4-6-19-13-16(2)23(17(3)14-19)21-7-5-8-22-24(21)30-26(31-25(22)28)29-20-11-9-18(15-27)10-12-20/h4-14H,1-3H3,(H3,28,29,30,31)/b6-4+.
What are the key properties of 4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile?
4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile has a molecular weight of 405.51 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile is sourced from PubChem (CID 170225750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).