4-[[8-bromo-4-(cyclopropylmethylamino)quinazolin-2-yl]amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(cyclopropylmethylamino)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

C66H65BBrClN12O2 — CID 161409107

IUPAC4-[[8-bromo-4-(cyclopropylmethylamino)quinazolin-2-yl]amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(cyclopropylmethylamino)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
SMILESCc1cc(/C=C/C#N)cc(C)c1-c1cccc2c(NCC3CC3)nc(Nc3ccc(C#N)cc3)nc12.Cc1cc(/C=C/C#N)cc(C)c1B1OC(C)(C)C(C)(C)O1.Cl.N#Cc1ccc(Nc2nc(NCC3CC3)c3cccc(Br)c3n2)cc1
InChIInChI=1S/C30H26N6.C19H16BrN5.C17H22BNO2.ClH/c1-19-15-23(5-4-14-31)16-20(2)27(19)25-6-3-7-26-28(25)35-30(36-29(26)33-18-22-8-9-22)34-24-12-10-21(17-32)11-13-24;20-16-3-1-2-15-17(16)24-19(25-18(15)22-11-13-4-5-13)23-14-8-6-12(10-21)7-9-14;1-12-10-14(8-7-9-19)11-13(2)15(12)18-20-16(3,4)17(5,6)21-18;/h3-7,10-13,15-16,22H,8-9,18H2,1-2H3,(H2,33,34,35,36);1-3,6-9,13H,4-5,11H2,(H2,22,23,24,25);7-8,10-11H,1-6H3;1H/b5-4+;;8-7+;
InChIKeyHMHIGGLCFPJECA-ZTGFKQSQSA-N
MW1184.50 g/mol
LogP15.28
Rot. Bonds14

About 4-[[8-bromo-4-(cyclopropylmethylamino)quinazolin-2-yl]amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(cyclopropylmethylamino)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-(cyclopropylmethylamino)quinazolin-2-yl]amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(cyclopropylmethylamino)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 161409107) has the molecular formula C66H65BBrClN12O2 and a molecular weight of 1184.50 g/mol. Its IUPAC name is 4-[[8-bromo-4-(cyclopropylmethylamino)quinazolin-2-yl]amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(cyclopropylmethylamino)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 Name4-[[8-bromo-4-(cyclopropylmethylamino)quinazolin-2-yl]amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(cyclopropylmethylamino)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 CID161409107
Molecular FormulaC66H65BBrClN12O2
Molecular Weight1184.50 g/mol
Exact Mass1182.43
IUPAC Name4-[[8-bromo-4-(cyclopropylmethylamino)quinazolin-2-yl]amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(cyclopropylmethylamino)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
SMILESCc1cc(/C=C/C#N)cc(C)c1-c1cccc2c(NCC3CC3)nc(Nc3ccc(C#N)cc3)nc12.Cc1cc(/C=C/C#N)cc(C)c1B1OC(C)(C)C(C)(C)O1.Cl.N#Cc1ccc(Nc2nc(NCC3CC3)c3cccc(Br)c3n2)cc1
InChIInChI=1S/C30H26N6.C19H16BrN5.C17H22BNO2.ClH/c1-19-15-23(5-4-14-31)16-20(2)27(19)25-6-3-7-26-28(25)35-30(36-29(26)33-18-22-8-9-22)34-24-12-10-21(17-32)11-13-24;20-16-3-1-2-15-17(16)24-19(25-18(15)22-11-13-4-5-13)23-14-8-6-12(10-21)7-9-14;1-12-10-14(8-7-9-19)11-13(2)15(12)18-20-16(3,4)17(5,6)21-18;/h3-7,10-13,15-16,22H,8-9,18H2,1-2H3,(H2,33,34,35,36);1-3,6-9,13H,4-5,11H2,(H2,22,23,24,25);7-8,10-11H,1-6H3;1H/b5-4+;;8-7+;
InChIKeyHMHIGGLCFPJECA-ZTGFKQSQSA-N
XLogP15.28
TPSA213.30 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.50
LogP ≤ 515.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[[8-bromo-4-(cyclopropylmethylamino)quinazolin-2-yl]amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(cyclopropylmethylamino)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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[1-[[2-(4-cyanoanilino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-4-yl]amino]butyl]-3-[4-[2-(4-cyanoanilino)-4-(cyclopropylmethylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrilium
CID 147166195
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
4-[(4-amino-8-bromopyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]pyrido[4,3-d]pyrimidin-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
CID 157329851
(E)-3-[4-(4-amino-2-chloroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;8-bromo-2-chloroquinazolin-4-amine;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile
CID 157384969
4-aminobenzonitrile;8-bromo-2-chloro-N-(cyclopropylmethyl)quinazolin-4-amine;4-[[8-bromo-4-(cyclopropylmethylamino)quinazolin-2-yl]amino]benzonitrile;hydrochloride
CID 157589521
2-Bromo-4-methylaniline;methane;2-methylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 157847862
4-Benzyl-2-bromoaniline;2-benzylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 158110769
4-aminobenzonitrile;4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;8-bromo-N-butyl-2-chloroquinazolin-4-amine;hydrochloride
CID 158195817
4-[(8-bromoquinazolin-2-yl)amino]benzonitrile;4-[[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
CID 158634017
2-Bromo-4-methylaniline;2-methylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 158667086
4-[4-(2-Bromonaphthalen-1-yl)phenyl]benzonitrile;4-[4-[1-[4-(4-isocyanophenyl)phenyl]naphthalen-2-yl]phenyl]-5-methyl-2,6-diphenylpyrimidine;5-methyl-2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 159274263
(E)-3-[4-(4-amino-6-bromo-2-chloroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;6-bromo-2-chloro-8-iodoquinazolin-4-amine;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile
CID 159600087

Frequently Asked Questions

What is the IUPAC name of 4-[[8-bromo-4-(cyclopropylmethylamino)quinazolin-2-yl]amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(cyclopropylmethylamino)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-(cyclopropylmethylamino)quinazolin-2-yl]amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(cyclopropylmethylamino)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 161409107) is 4-[[8-bromo-4-(cyclopropylmethylamino)quinazolin-2-yl]amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(cyclopropylmethylamino)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-(cyclopropylmethylamino)quinazolin-2-yl]amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(cyclopropylmethylamino)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-(cyclopropylmethylamino)quinazolin-2-yl]amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(cyclopropylmethylamino)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 Cc1cc(/C=C/C#N)cc(C)c1-c1cccc2c(NCC3CC3)nc(Nc3ccc(C#N)cc3)nc12.Cc1cc(/C=C/C#N)cc(C)c1B1OC(C)(C)C(C)(C)O1.Cl.N#Cc1ccc(Nc2nc(NCC3CC3)c3cccc(Br)c3n2)cc1.
What is the InChIKey of 4-[[8-bromo-4-(cyclopropylmethylamino)quinazolin-2-yl]amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(cyclopropylmethylamino)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 HMHIGGLCFPJECA-ZTGFKQSQSA-N. The full InChI is InChI=1S/C30H26N6.C19H16BrN5.C17H22BNO2.ClH/c1-19-15-23(5-4-14-31)16-20(2)27(19)25-6-3-7-26-28(25)35-30(36-29(26)33-18-22-8-9-22)34-24-12-10-21(17-32)11-13-24;20-16-3-1-2-15-17(16)24-19(25-18(15)22-11-13-4-5-13)23-14-8-6-12(10-21)7-9-14;1-12-10-14(8-7-9-19)11-13(2)15(12)18-20-16(3,4)17(5,6)21-18;/h3-7,10-13,15-16,22H,8-9,18H2,1-2H3,(H2,33,34,35,36);1-3,6-9,13H,4-5,11H2,(H2,22,23,24,25);7-8,10-11H,1-6H3;1H/b5-4+;;8-7+;.
What are the key properties of 4-[[8-bromo-4-(cyclopropylmethylamino)quinazolin-2-yl]amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(cyclopropylmethylamino)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-(cyclopropylmethylamino)quinazolin-2-yl]amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(cyclopropylmethylamino)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 1184.50 g/mol, XLogP of 15.28, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-bromo-4-(cyclopropylmethylamino)quinazolin-2-yl]amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-(cyclopropylmethylamino)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 161409107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).