4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;4-[[4-(butylamino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile;hydrochloride

C66H69BBrClN12O2 — CID 157239391

About 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;4-[[4-(butylamino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile;hydrochloride

4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;4-[[4-(butylamino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile;hydrochloride (PubChem CID 157239391) has the molecular formula C66H69BBrClN12O2 and a molecular weight of 1188.53 g/mol. Its IUPAC name is 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;4-[[4-(butylamino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile;hydrochloride.

Molecular Properties

• Compound Name: 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;4-[[4-(butylamino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile;hydrochloride
• PubChem CID: 157239391
• Molecular Formula: C66H69BBrClN12O2
• Molecular Weight: 1188.53 g/mol
• Exact Mass: 1186.46
• IUPAC Name: 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;4-[[4-(butylamino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile;hydrochloride
• SMILES: CCCCNc1nc(Nc2ccc(C#N)cc2)nc2c(-c3c(C)cc(/C=C/C#N)cc3C)cccc12.CCCCNc1nc(Nc2ccc(C#N)cc2)nc2c(Br)cccc12.Cc1cc(/C=C/C#N)cc(C)c1B1OC(C)(C)C(C)(C)O1.Cl
• InChI: InChI=1S/C30H28N6.C19H18BrN5.C17H22BNO2.ClH/c1-4-5-16-33-29-26-10-6-9-25(27-20(2)17-23(8-7-15-31)18-21(27)3)28(26)35-30(36-29)34-24-13-11-22(19-32)12-14-24;1-2-3-11-22-18-15-5-4-6-16(20)17(15)24-19(25-18)23-14-9-7-13(12-21)8-10-14;1-12-10-14(8-7-9-19)11-13(2)15(12)18-20-16(3,4)17(5,6)21-18;/h6-14,17-18H,4-5,16H2,1-3H3,(H2,33,34,35,36);4-10H,2-3,11H2,1H3,(H2,22,23,24,25);7-8,10-11H,1-6H3;1H/b8-7+;;8-7+
• InChIKey: PMEDYMAWBGQQBZ-RKZNFQOUSA-N
• XLogP: 16.06
• TPSA: 213.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.53
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;4-[[4-(butylamino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile;hydrochloride?

The IUPAC name of 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;4-[[4-(butylamino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile;hydrochloride (CID 157239391) is 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;4-[[4-(butylamino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile;hydrochloride.

What is the SMILES notation for 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;4-[[4-(butylamino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile;hydrochloride?

The canonical SMILES for 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;4-[[4-(butylamino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile;hydrochloride is CCCCNc1nc(Nc2ccc(C#N)cc2)nc2c(-c3c(C)cc(/C=C/C#N)cc3C)cccc12.CCCCNc1nc(Nc2ccc(C#N)cc2)nc2c(Br)cccc12.Cc1cc(/C=C/C#N)cc(C)c1B1OC(C)(C)C(C)(C)O1.Cl.

What is the InChIKey of 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;4-[[4-(butylamino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile;hydrochloride?

The InChIKey is PMEDYMAWBGQQBZ-RKZNFQOUSA-N. The full InChI is InChI=1S/C30H28N6.C19H18BrN5.C17H22BNO2.ClH/c1-4-5-16-33-29-26-10-6-9-25(27-20(2)17-23(8-7-15-31)18-21(27)3)28(26)35-30(36-29)34-24-13-11-22(19-32)12-14-24;1-2-3-11-22-18-15-5-4-6-16(20)17(15)24-19(25-18)23-14-9-7-13(12-21)8-10-14;1-12-10-14(8-7-9-19)11-13(2)15(12)18-20-16(3,4)17(5,6)21-18;/h6-14,17-18H,4-5,16H2,1-3H3,(H2,33,34,35,36);4-10H,2-3,11H2,1H3,(H2,22,23,24,25);7-8,10-11H,1-6H3;1H/b8-7+;;8-7+;.

What are the key properties of 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;4-[[4-(butylamino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile;hydrochloride?

4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;4-[[4-(butylamino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile;hydrochloride has a molecular weight of 1188.53 g/mol, XLogP of 16.06, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;4-[[4-(butylamino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 157239391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).