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

C56H50BBrN14O2 — CID 157329851

IUPAC4-[(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
SMILESCc1cc(/C=C/C#N)cc(C)c1-c1cncc2c(N)nc(Nc3ccc(C#N)cc3)nc12.Cc1cc(/C=C/C#N)cc(C)c1B1OC(C)(C)C(C)(C)O1.N#Cc1ccc(Nc2nc(N)c3cncc(Br)c3n2)cc1
InChIInChI=1S/C25H19N7.C17H22BNO2.C14H9BrN6/c1-15-10-18(4-3-9-26)11-16(2)22(15)20-13-29-14-21-23(20)31-25(32-24(21)28)30-19-7-5-17(12-27)6-8-19;1-12-10-14(8-7-9-19)11-13(2)15(12)18-20-16(3,4)17(5,6)21-18;15-11-7-18-6-10-12(11)20-14(21-13(10)17)19-9-3-1-8(5-16)2-4-9/h3-8,10-11,13-14H,1-2H3,(H3,28,30,31,32);7-8,10-11H,1-6H3;1-4,6-7H,(H3,17,19,20,21)/b4-3+;8-7+;
InChIKeyBFDURVXGOULAFJ-YCDIVDFASA-N
MW1041.83 g/mol
LogP11.17
Rot. Bonds8

About 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

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 (PubChem CID 157329851) has the molecular formula C56H50BBrN14O2 and a molecular weight of 1041.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID157329851
Molecular FormulaC56H50BBrN14O2
Molecular Weight1041.83 g/mol
Exact Mass1040.35
IUPAC Name4-[(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
SMILESCc1cc(/C=C/C#N)cc(C)c1-c1cncc2c(N)nc(Nc3ccc(C#N)cc3)nc12.Cc1cc(/C=C/C#N)cc(C)c1B1OC(C)(C)C(C)(C)O1.N#Cc1ccc(Nc2nc(N)c3cncc(Br)c3n2)cc1
InChIInChI=1S/C25H19N7.C17H22BNO2.C14H9BrN6/c1-15-10-18(4-3-9-26)11-16(2)22(15)20-13-29-14-21-23(20)31-25(32-24(21)28)30-19-7-5-17(12-27)6-8-19;1-12-10-14(8-7-9-19)11-13(2)15(12)18-20-16(3,4)17(5,6)21-18;15-11-7-18-6-10-12(11)20-14(21-13(10)17)19-9-3-1-8(5-16)2-4-9/h3-8,10-11,13-14H,1-2H3,(H3,28,30,31,32);7-8,10-11H,1-6H3;1-4,6-7H,(H3,17,19,20,21)/b4-3+;8-7+;
InChIKeyBFDURVXGOULAFJ-YCDIVDFASA-N
XLogP11.17
TPSA267.06 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.83
LogP ≤ 511.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-Bromo-5-methylbenzonitrile;5-(3-isocyano-4-methylphenyl)-2-(trifluoromethyl)pyrimidine;[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
CID 161738876
5-[6-Pyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]benzo[f]quinoline
CID 140796953
6-anthracen-9-yl-N-pyridin-2-ylpyridin-2-amine;2-anthracen-9-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-bromo-N-pyridin-2-ylpyridin-2-amine
CID 157075720
8-(4-Bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 157104554
4-(3-Bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 157195075
5-Bromo-2-methylpyridine;2-[3-(6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 157229402
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
6-(4-isocyanophenyl)-N-[[4-(3-methylphenyl)phenyl]methyl]-2,7-naphthyridin-1-amine;3-[8-[[4-(3-methylphenyl)phenyl]methylamino]-2,7-naphthyridin-3-yl]benzonitrile;N-[[4-(3-methylphenyl)phenyl]methyl]-6-(5-methyl-3-pyridinyl)-2,7-naphthyridin-1-amine;N-[[4-(3-methylphenyl)phenyl]methyl]-6-(6-methyl-3-pyridinyl)-2,7-naphthyridin-1-amine;N-[[4-(3-methylphenyl)phenyl]methyl]-6-pyrimidin-5-yl-2,7-naphthyridin-1-amine
CID 157297891
8-bromo-2-chloro-6-fluoroquinazoline;(E)-3-[4-(2-chloro-6-fluoroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile
CID 157351571
2-[4-[4-(3-Bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline
CID 157413774
4-(4-Bromophenyl)-2,6-diphenylpyrimidine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 157506007
2-[3-Bromo-5-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]isoquinoline;[3-(4-pyridin-2-ylphenyl)phenyl]boronic acid;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline
CID 157535679

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(/C=C/C#N)cc(C)c1-c1cncc2c(N)nc(Nc3ccc(C#N)cc3)nc12.Cc1cc(/C=C/C#N)cc(C)c1B1OC(C)(C)C(C)(C)O1.N#Cc1ccc(Nc2nc(N)c3cncc(Br)c3n2)cc1.
What is the InChIKey of 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?
The InChIKey is BFDURVXGOULAFJ-YCDIVDFASA-N. The full InChI is InChI=1S/C25H19N7.C17H22BNO2.C14H9BrN6/c1-15-10-18(4-3-9-26)11-16(2)22(15)20-13-29-14-21-23(20)31-25(32-24(21)28)30-19-7-5-17(12-27)6-8-19;1-12-10-14(8-7-9-19)11-13(2)15(12)18-20-16(3,4)17(5,6)21-18;15-11-7-18-6-10-12(11)20-14(21-13(10)17)19-9-3-1-8(5-16)2-4-9/h3-8,10-11,13-14H,1-2H3,(H3,28,30,31,32);7-8,10-11H,1-6H3;1-4,6-7H,(H3,17,19,20,21)/b4-3+;8-7+;.
What are the key properties of 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?
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 has a molecular weight of 1041.83 g/mol, XLogP of 11.17, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157329851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).