5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid

C90H72BBr2ClN16O5 — CID 162110791

IUPAC5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid
SMILESCc1ccc(-c2ccn[nH]2)cc1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.Cc1ccc(Br)cc1N.Cc1ccc(Br)cc1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.O=C(Cl)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.OB(O)c1ccn[nH]1
InChIInChI=1S/C31H24N6O.C28H21BrN4O.C21H14ClN3O.C7H8BrN.C3H5BN2O2/c1-20-11-12-23(26-17-18-32-37-26)19-28(20)34-30(38)22-13-15-24(16-14-22)33-31-35-27-10-6-5-9-25(27)29(36-31)21-7-3-2-4-8-21;1-18-11-14-21(29)17-25(18)31-27(34)20-12-15-22(16-13-20)30-28-32-24-10-6-5-9-23(24)26(33-28)19-7-3-2-4-8-19;22-20(26)15-10-12-16(13-11-15)23-21-24-18-9-5-4-8-17(18)19(25-21)14-6-2-1-3-7-14;1-5-2-3-6(8)4-7(5)9;7-4(8)3-1-2-5-6-3/h2-19H,1H3,(H,32,37)(H,34,38)(H,33,35,36);2-17H,1H3,(H,31,34)(H,30,32,33);1-13H,(H,23,24,25);2-4H,9H2,1H3;1-2,7-8H,(H,5,6)
InChIKeyZGCWPCLMWXXULR-UHFFFAOYSA-N
MW1663.75 g/mol
LogP20.20
Rot. Bonds16

About 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid

5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid (PubChem CID 162110791) has the molecular formula C90H72BBr2ClN16O5 and a molecular weight of 1663.75 g/mol. Its IUPAC name is 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid.

Molecular Properties

Compound Name5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid
PubChem CID162110791
Molecular FormulaC90H72BBr2ClN16O5
Molecular Weight1663.75 g/mol
Exact Mass1660.40
IUPAC Name5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid
SMILESCc1ccc(-c2ccn[nH]2)cc1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.Cc1ccc(Br)cc1N.Cc1ccc(Br)cc1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.O=C(Cl)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.OB(O)c1ccn[nH]1
InChIInChI=1S/C31H24N6O.C28H21BrN4O.C21H14ClN3O.C7H8BrN.C3H5BN2O2/c1-20-11-12-23(26-17-18-32-37-26)19-28(20)34-30(38)22-13-15-24(16-14-22)33-31-35-27-10-6-5-9-25(27)29(36-31)21-7-3-2-4-8-21;1-18-11-14-21(29)17-25(18)31-27(34)20-12-15-22(16-13-20)30-28-32-24-10-6-5-9-23(24)26(33-28)19-7-3-2-4-8-19;22-20(26)15-10-12-16(13-11-15)23-21-24-18-9-5-4-8-17(18)19(25-21)14-6-2-1-3-7-14;1-5-2-3-6(8)4-7(5)9;7-4(8)3-1-2-5-6-3/h2-19H,1H3,(H,32,37)(H,34,38)(H,33,35,36);2-17H,1H3,(H,31,34)(H,30,32,33);1-13H,(H,23,24,25);2-4H,9H2,1H3;1-2,7-8H,(H,5,6)
InChIKeyZGCWPCLMWXXULR-UHFFFAOYSA-N
XLogP20.20
TPSA312.54 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001663.75
LogP ≤ 520.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-ethyl-N-propan-2-ylpropan-2-amine;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid
CID 157347943
2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-propylpiperazine-1-carbonyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;[4-(4-propylpiperazine-1-carbonyl)phenyl]boronic acid
CID 157617579
2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 165058309

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid?
The IUPAC name of 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid (CID 162110791) is 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid.
What is the SMILES notation for 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid?
The canonical SMILES for 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid is Cc1ccc(-c2ccn[nH]2)cc1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.Cc1ccc(Br)cc1N.Cc1ccc(Br)cc1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.O=C(Cl)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.OB(O)c1ccn[nH]1.
What is the InChIKey of 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid?
The InChIKey is ZGCWPCLMWXXULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N6O.C28H21BrN4O.C21H14ClN3O.C7H8BrN.C3H5BN2O2/c1-20-11-12-23(26-17-18-32-37-26)19-28(20)34-30(38)22-13-15-24(16-14-22)33-31-35-27-10-6-5-9-25(27)29(36-31)21-7-3-2-4-8-21;1-18-11-14-21(29)17-25(18)31-27(34)20-12-15-22(16-13-20)30-28-32-24-10-6-5-9-23(24)26(33-28)19-7-3-2-4-8-19;22-20(26)15-10-12-16(13-11-15)23-21-24-18-9-5-4-8-17(18)19(25-21)14-6-2-1-3-7-14;1-5-2-3-6(8)4-7(5)9;7-4(8)3-1-2-5-6-3/h2-19H,1H3,(H,32,37)(H,34,38)(H,33,35,36);2-17H,1H3,(H,31,34)(H,30,32,33);1-13H,(H,23,24,25);2-4H,9H2,1H3;1-2,7-8H,(H,5,6).
What are the key properties of 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid?
5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid has a molecular weight of 1663.75 g/mol, XLogP of 20.20, 16 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid is sourced from PubChem (CID 162110791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).