2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;carbon dioxide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;(4-methylphenyl)boronic acid

C54H44BBrF2N12O8 — CID 158421520

About 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;carbon dioxide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;(4-methylphenyl)boronic acid

2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;carbon dioxide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;(4-methylphenyl)boronic acid (PubChem CID 158421520) has the molecular formula C54H44BBrF2N12O8 and a molecular weight of 1117.73 g/mol. Its IUPAC name is 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;carbon dioxide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;(4-methylphenyl)boronic acid.

Molecular Properties

• Compound Name: 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;carbon dioxide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;(4-methylphenyl)boronic acid
• PubChem CID: 158421520
• Molecular Formula: C54H44BBrF2N12O8
• Molecular Weight: 1117.73 g/mol
• Exact Mass: 1116.26
• IUPAC Name: 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;carbon dioxide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;(4-methylphenyl)boronic acid
• SMILES: COC(=O)c1ccc(-c2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5)[nH]n4)ncnc3c2)cc1.Cc1ccc(B(O)O)cc1.O=C(Cc1cc(Nc2ncnc3cc(Br)ccc23)n[nH]1)Nc1cccc(F)c1.O=C=O
• InChI: InChI=1S/C27H21FN6O3.C19H14BrFN6O.C7H9BO2.CO2/c1-37-27(36)17-7-5-16(6-8-17)18-9-10-22-23(11-18)29-15-30-26(22)32-24-13-21(33-34-24)14-25(35)31-20-4-2-3-19(28)12-20;20-11-4-5-15-16(6-11)22-10-23-19(15)25-17-8-14(26-27-17)9-18(28)24-13-3-1-2-12(21)7-13;1-6-2-4-7(5-3-6)8(9)10;2-1-3/h2-13,15H,14H2,1H3,(H,31,35)(H2,29,30,32,33,34);1-8,10H,9H2,(H,24,28)(H2,22,23,25,26,27);2-5,9-10H,1H3
• InChIKey: HANWLSDHMOBDFM-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 292.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1117.73
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;carbon dioxide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;(4-methylphenyl)boronic acid?

The IUPAC name of 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;carbon dioxide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;(4-methylphenyl)boronic acid (CID 158421520) is 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;carbon dioxide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;(4-methylphenyl)boronic acid.

What is the SMILES notation for 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;carbon dioxide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;(4-methylphenyl)boronic acid?

The canonical SMILES for 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;carbon dioxide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;(4-methylphenyl)boronic acid is COC(=O)c1ccc(-c2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5)[nH]n4)ncnc3c2)cc1.Cc1ccc(B(O)O)cc1.O=C(Cc1cc(Nc2ncnc3cc(Br)ccc23)n[nH]1)Nc1cccc(F)c1.O=C=O.

What is the InChIKey of 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;carbon dioxide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;(4-methylphenyl)boronic acid?

The InChIKey is HANWLSDHMOBDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O3.C19H14BrFN6O.C7H9BO2.CO2/c1-37-27(36)17-7-5-16(6-8-17)18-9-10-22-23(11-18)29-15-30-26(22)32-24-13-21(33-34-24)14-25(35)31-20-4-2-3-19(28)12-20;20-11-4-5-15-16(6-11)22-10-23-19(15)25-17-8-14(26-27-17)9-18(28)24-13-3-1-2-12(21)7-13;1-6-2-4-7(5-3-6)8(9)10;2-1-3/h2-13,15H,14H2,1H3,(H,31,35)(H2,29,30,32,33,34);1-8,10H,9H2,(H,24,28)(H2,22,23,25,26,27);2-5,9-10H,1H3;.

What are the key properties of 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;carbon dioxide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;(4-methylphenyl)boronic acid?

2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;carbon dioxide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;(4-methylphenyl)boronic acid has a molecular weight of 1117.73 g/mol, XLogP of 8.14, 13 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;carbon dioxide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;(4-methylphenyl)boronic acid is sourced from PubChem (CID 158421520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).