(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

C44H42BBrCl2N8O2 — CID 157384969

About (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

(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 (PubChem CID 157384969) has the molecular formula C44H42BBrCl2N8O2 and a molecular weight of 876.50 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 157384969
• Molecular Formula: C44H42BBrCl2N8O2
• Molecular Weight: 876.50 g/mol
• Exact Mass: 874.21
• IUPAC Name: (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
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1-c1cccc2c(N)nc(Cl)nc12.Cc1cc(/C=C/C#N)cc(C)c1B1OC(C)(C)C(C)(C)O1.Nc1nc(Cl)nc2c(Br)cccc12
• InChI: InChI=1S/C19H15ClN4.C17H22BNO2.C8H5BrClN3/c1-11-9-13(5-4-8-21)10-12(2)16(11)14-6-3-7-15-17(14)23-19(20)24-18(15)22;1-12-10-14(8-7-9-19)11-13(2)15(12)18-20-16(3,4)17(5,6)21-18;9-5-3-1-2-4-6(5)12-8(10)13-7(4)11/h3-7,9-10H,1-2H3,(H2,22,23,24);7-8,10-11H,1-6H3;1-3H,(H2,11,12,13)/b5-4+;8-7+
• InChIKey: BLICBLQJQVWEAD-VLDRZVHHSA-N
• XLogP: 10.45
• TPSA: 169.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.50
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cc(/C=C/C#N)cc(C)c1-c1cccc2c(N)nc(Cl)nc12.Cc1cc(/C=C/C#N)cc(C)c1B1OC(C)(C)C(C)(C)O1.Nc1nc(Cl)nc2c(Br)cccc12.

What is the InChIKey of (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?

The InChIKey is BLICBLQJQVWEAD-VLDRZVHHSA-N. The full InChI is InChI=1S/C19H15ClN4.C17H22BNO2.C8H5BrClN3/c1-11-9-13(5-4-8-21)10-12(2)16(11)14-6-3-7-15-17(14)23-19(20)24-18(15)22;1-12-10-14(8-7-9-19)11-13(2)15(12)18-20-16(3,4)17(5,6)21-18;9-5-3-1-2-4-6(5)12-8(10)13-7(4)11/h3-7,9-10H,1-2H3,(H2,22,23,24);7-8,10-11H,1-6H3;1-3H,(H2,11,12,13)/b5-4+;8-7+;.

What are the key properties of (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?

(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 has a molecular weight of 876.50 g/mol, XLogP of 10.45, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 157384969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).