(E)-3-[4-(4-amino-2-chloroquinazolin-8-yl)-3,5-diethylphenyl]prop-2-enenitrile;8-bromo-2-chloroquinazolin-4-amine;(E)-3-[3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile

C48H50BBrCl2N8O2 — CID 161387327

About (E)-3-[4-(4-amino-2-chloroquinazolin-8-yl)-3,5-diethylphenyl]prop-2-enenitrile;8-bromo-2-chloroquinazolin-4-amine;(E)-3-[3,5-diethyl-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-diethylphenyl]prop-2-enenitrile;8-bromo-2-chloroquinazolin-4-amine;(E)-3-[3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile (PubChem CID 161387327) has the molecular formula C48H50BBrCl2N8O2 and a molecular weight of 932.60 g/mol. Its IUPAC name is (E)-3-[4-(4-amino-2-chloroquinazolin-8-yl)-3,5-diethylphenyl]prop-2-enenitrile;8-bromo-2-chloroquinazolin-4-amine;(E)-3-[3,5-diethyl-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-diethylphenyl]prop-2-enenitrile;8-bromo-2-chloroquinazolin-4-amine;(E)-3-[3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile
• PubChem CID: 161387327
• Molecular Formula: C48H50BBrCl2N8O2
• Molecular Weight: 932.60 g/mol
• Exact Mass: 930.27
• IUPAC Name: (E)-3-[4-(4-amino-2-chloroquinazolin-8-yl)-3,5-diethylphenyl]prop-2-enenitrile;8-bromo-2-chloroquinazolin-4-amine;(E)-3-[3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile
• SMILES: CCc1cc(/C=C/C#N)cc(CC)c1-c1cccc2c(N)nc(Cl)nc12.CCc1cc(/C=C/C#N)cc(CC)c1B1OC(C)(C)C(C)(C)O1.Nc1nc(Cl)nc2c(Br)cccc12
• InChI: InChI=1S/C21H19ClN4.C19H26BNO2.C8H5BrClN3/c1-3-14-11-13(7-6-10-23)12-15(4-2)18(14)16-8-5-9-17-19(16)25-21(22)26-20(17)24;1-7-15-12-14(10-9-11-21)13-16(8-2)17(15)20-22-18(3,4)19(5,6)23-20;9-5-3-1-2-4-6(5)12-8(10)13-7(4)11/h5-9,11-12H,3-4H2,1-2H3,(H2,24,25,26);9-10,12-13H,7-8H2,1-6H3;1-3H,(H2,11,12,13)/b7-6+;10-9+
• InChIKey: VSNFFSIUQAUXLV-LOUCHBNUSA-N
• XLogP: 11.47
• TPSA: 169.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.60
LogP ≤ 5	11.47
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-diethylphenyl]prop-2-enenitrile;8-bromo-2-chloroquinazolin-4-amine;(E)-3-[3,5-diethyl-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-diethylphenyl]prop-2-enenitrile;8-bromo-2-chloroquinazolin-4-amine;(E)-3-[3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile (CID 161387327) is (E)-3-[4-(4-amino-2-chloroquinazolin-8-yl)-3,5-diethylphenyl]prop-2-enenitrile;8-bromo-2-chloroquinazolin-4-amine;(E)-3-[3,5-diethyl-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-diethylphenyl]prop-2-enenitrile;8-bromo-2-chloroquinazolin-4-amine;(E)-3-[3,5-diethyl-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-diethylphenyl]prop-2-enenitrile;8-bromo-2-chloroquinazolin-4-amine;(E)-3-[3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile is CCc1cc(/C=C/C#N)cc(CC)c1-c1cccc2c(N)nc(Cl)nc12.CCc1cc(/C=C/C#N)cc(CC)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-diethylphenyl]prop-2-enenitrile;8-bromo-2-chloroquinazolin-4-amine;(E)-3-[3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile?

The InChIKey is VSNFFSIUQAUXLV-LOUCHBNUSA-N. The full InChI is InChI=1S/C21H19ClN4.C19H26BNO2.C8H5BrClN3/c1-3-14-11-13(7-6-10-23)12-15(4-2)18(14)16-8-5-9-17-19(16)25-21(22)26-20(17)24;1-7-15-12-14(10-9-11-21)13-16(8-2)17(15)20-22-18(3,4)19(5,6)23-20;9-5-3-1-2-4-6(5)12-8(10)13-7(4)11/h5-9,11-12H,3-4H2,1-2H3,(H2,24,25,26);9-10,12-13H,7-8H2,1-6H3;1-3H,(H2,11,12,13)/b7-6+;10-9+;.

What are the key properties of (E)-3-[4-(4-amino-2-chloroquinazolin-8-yl)-3,5-diethylphenyl]prop-2-enenitrile;8-bromo-2-chloroquinazolin-4-amine;(E)-3-[3,5-diethyl-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-diethylphenyl]prop-2-enenitrile;8-bromo-2-chloroquinazolin-4-amine;(E)-3-[3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile has a molecular weight of 932.60 g/mol, XLogP of 11.47, 8 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-diethylphenyl]prop-2-enenitrile;8-bromo-2-chloroquinazolin-4-amine;(E)-3-[3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 161387327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).