4-[[4-amino-8-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethylphenyl)but-2-enenitrile

C57H53BrN12Sn — CID 157221587

About 4-[[4-amino-8-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethylphenyl)but-2-enenitrile

4-[[4-amino-8-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethylphenyl)but-2-enenitrile (PubChem CID 157221587) has the molecular formula C57H53BrN12Sn and a molecular weight of 1104.75 g/mol. Its IUPAC name is 4-[[4-amino-8-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethylphenyl)but-2-enenitrile.

Molecular Properties

• Compound Name: 4-[[4-amino-8-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethylphenyl)but-2-enenitrile
• PubChem CID: 157221587
• Molecular Formula: C57H53BrN12Sn
• Molecular Weight: 1104.75 g/mol
• Exact Mass: 1104.27
• IUPAC Name: 4-[[4-amino-8-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethylphenyl)but-2-enenitrile
• SMILES: C/C(=C\C#N)c1cc(C)c(-c2cccc3c(N)nc(Nc4ccc(C#N)cc4)nc23)c(C)c1.C/C(=C\C#N)c1cc(C)c(Br)c(C)c1.C[Sn](C)(C)c1cccc2c(N)nc(Nc3ccc(C#N)cc3)nc12
• InChI: InChI=1S/C27H22N6.C15H10N5.C12H12BrN.3CH3.Sn/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;16-9-10-5-7-11(8-6-10)18-15-19-13-4-2-1-3-12(13)14(17)20-15;1-8(4-5-14)11-6-9(2)12(13)10(3)7-11;;;;/h4-11,13-14H,1-3H3,(H3,30,31,32,33);1-3,5-8H,(H3,17,18,19,20);4,6-7H,1-3H3;3*1H3;/b16-11+;;8-4+
• InChIKey: ATBDRAWYNAWPBP-BWCDIIJTSA-N
• XLogP: 13.40
• TPSA: 222.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.75
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-8-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethylphenyl)but-2-enenitrile?

The IUPAC name of 4-[[4-amino-8-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethylphenyl)but-2-enenitrile (CID 157221587) is 4-[[4-amino-8-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethylphenyl)but-2-enenitrile.

What is the SMILES notation for 4-[[4-amino-8-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethylphenyl)but-2-enenitrile?

The canonical SMILES for 4-[[4-amino-8-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethylphenyl)but-2-enenitrile is C/C(=C\C#N)c1cc(C)c(-c2cccc3c(N)nc(Nc4ccc(C#N)cc4)nc23)c(C)c1.C/C(=C\C#N)c1cc(C)c(Br)c(C)c1.C[Sn](C)(C)c1cccc2c(N)nc(Nc3ccc(C#N)cc3)nc12.

What is the InChIKey of 4-[[4-amino-8-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethylphenyl)but-2-enenitrile?

The InChIKey is ATBDRAWYNAWPBP-BWCDIIJTSA-N. The full InChI is InChI=1S/C27H22N6.C15H10N5.C12H12BrN.3CH3.Sn/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;16-9-10-5-7-11(8-6-10)18-15-19-13-4-2-1-3-12(13)14(17)20-15;1-8(4-5-14)11-6-9(2)12(13)10(3)7-11;;;;/h4-11,13-14H,1-3H3,(H3,30,31,32,33);1-3,5-8H,(H3,17,18,19,20);4,6-7H,1-3H3;3*1H3;/b16-11+;;8-4+;;;;.

What are the key properties of 4-[[4-amino-8-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethylphenyl)but-2-enenitrile?

4-[[4-amino-8-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethylphenyl)but-2-enenitrile has a molecular weight of 1104.75 g/mol, XLogP of 13.40, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-8-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethylphenyl)but-2-enenitrile is sourced from PubChem (CID 157221587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).