[8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C63H76BBrN12O6 — CID 167630677

About [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

[8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 167630677) has the molecular formula C63H76BBrN12O6 and a molecular weight of 1188.09 g/mol. Its IUPAC name is [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 167630677
• Molecular Formula: C63H76BBrN12O6
• Molecular Weight: 1188.09 g/mol
• Exact Mass: 1186.53
• IUPAC Name: [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: C.CC(=O)OCc1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1-c1cccc(N)c1.CC(=O)OCc1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1Br.CC1(C)OB(c2cccc(N)c2)OC1(C)C
• InChI: InChI=1S/C28H30N6O2.C22H24BrN5O2.C12H18BNO2.CH4/c1-19(35)36-18-22-7-6-21-17-30-28(32-27(21)26(22)20-4-3-5-23(29)16-20)31-24-8-10-25(11-9-24)34-14-12-33(2)13-15-34;1-15(29)30-14-17-4-3-16-13-24-22(26-21(16)20(17)23)25-18-5-7-19(8-6-18)28-11-9-27(2)10-12-28;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9;/h3-11,16-17H,12-15,18,29H2,1-2H3,(H,30,31,32);3-8,13H,9-12,14H2,1-2H3,(H,24,25,26);5-8H,14H2,1-4H3;1H4
• InChIKey: NTDAVVUWBKWZCD-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 211.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.09
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 167630677) is [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is C.CC(=O)OCc1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1-c1cccc(N)c1.CC(=O)OCc1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1Br.CC1(C)OB(c2cccc(N)c2)OC1(C)C.

What is the InChIKey of [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is NTDAVVUWBKWZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2.C22H24BrN5O2.C12H18BNO2.CH4/c1-19(35)36-18-22-7-6-21-17-30-28(32-27(21)26(22)20-4-3-5-23(29)16-20)31-24-8-10-25(11-9-24)34-14-12-33(2)13-15-34;1-15(29)30-14-17-4-3-16-13-24-22(26-21(16)20(17)23)25-18-5-7-19(8-6-18)28-11-9-27(2)10-12-28;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9;/h3-11,16-17H,12-15,18,29H2,1-2H3,(H,30,31,32);3-8,13H,9-12,14H2,1-2H3,(H,24,25,26);5-8H,14H2,1-4H3;1H4.

What are the key properties of [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

[8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1188.09 g/mol, XLogP of 10.59, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 167630677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).