8-(3-aminophenyl)-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C57H66BBrN10O4 — CID 162138196

About 8-(3-aminophenyl)-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

8-(3-aminophenyl)-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 162138196) has the molecular formula C57H66BBrN10O4 and a molecular weight of 1045.94 g/mol. Its IUPAC name is 8-(3-aminophenyl)-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 8-(3-aminophenyl)-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 162138196
• Molecular Formula: C57H66BBrN10O4
• Molecular Weight: 1045.94 g/mol
• Exact Mass: 1044.45
• IUPAC Name: 8-(3-aminophenyl)-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: C.CC1(C)OB(c2cccc(N)c2)OC1(C)C.Cc1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2c1-c1cccc(N)c1.Cc1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2c1Br
• InChI: InChI=1S/C25H25N5O.C19H19BrN4O.C12H18BNO2.CH4/c1-17-5-6-19-16-27-25(29-24(19)23(17)18-3-2-4-20(26)15-18)28-21-7-9-22(10-8-21)30-11-13-31-14-12-30;1-13-2-3-14-12-21-19(23-18(14)17(13)20)22-15-4-6-16(7-5-15)24-8-10-25-11-9-24;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9;/h2-10,15-16H,11-14,26H2,1H3,(H,27,28,29);2-7,12H,8-11H2,1H3,(H,21,22,23);5-8H,14H2,1-4H3;1H4
• InChIKey: ZJOLETQUZSSBTJ-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 171.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.94
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminophenyl)-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 8-(3-aminophenyl)-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 162138196) is 8-(3-aminophenyl)-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 8-(3-aminophenyl)-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 8-(3-aminophenyl)-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is C.CC1(C)OB(c2cccc(N)c2)OC1(C)C.Cc1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2c1-c1cccc(N)c1.Cc1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2c1Br.

What is the InChIKey of 8-(3-aminophenyl)-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is ZJOLETQUZSSBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O.C19H19BrN4O.C12H18BNO2.CH4/c1-17-5-6-19-16-27-25(29-24(19)23(17)18-3-2-4-20(26)15-18)28-21-7-9-22(10-8-21)30-11-13-31-14-12-30;1-13-2-3-14-12-21-19(23-18(14)17(13)20)22-15-4-6-16(7-5-15)24-8-10-25-11-9-24;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9;/h2-10,15-16H,11-14,26H2,1H3,(H,27,28,29);2-7,12H,8-11H2,1H3,(H,21,22,23);5-8H,14H2,1-4H3;1H4.

What are the key properties of 8-(3-aminophenyl)-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

8-(3-aminophenyl)-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1045.94 g/mol, XLogP of 11.25, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminophenyl)-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 162138196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).