4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide

C31H28BrN5O — CID 25073319

IUPAC4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide
SMILESCc1ccc(CN(C)C)cc1NC(=O)c1ccc(Nc2nc(-c3ccccc3Br)c3ccccc3n2)cc1
InChIInChI=1S/C31H28BrN5O/c1-20-12-13-21(19-37(2)3)18-28(20)34-30(38)22-14-16-23(17-15-22)33-31-35-27-11-7-5-9-25(27)29(36-31)24-8-4-6-10-26(24)32/h4-18H,19H2,1-3H3,(H,34,38)(H,33,35,36)
InChIKeyGRKMSJMXZGBOAQ-UHFFFAOYSA-N
MW566.50 g/mol
LogP7.43
Rot. Bonds7

About 4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide

4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide (PubChem CID 25073319) has the molecular formula C31H28BrN5O and a molecular weight of 566.50 g/mol. Its IUPAC name is 4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide
PubChem CID25073319
Molecular FormulaC31H28BrN5O
Molecular Weight566.50 g/mol
Exact Mass565.15
IUPAC Name4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide
SMILESCc1ccc(CN(C)C)cc1NC(=O)c1ccc(Nc2nc(-c3ccccc3Br)c3ccccc3n2)cc1
InChIInChI=1S/C31H28BrN5O/c1-20-12-13-21(19-37(2)3)18-28(20)34-30(38)22-14-16-23(17-15-22)33-31-35-27-11-7-5-9-25(27)29(36-31)24-8-4-6-10-26(24)32/h4-18H,19H2,1-3H3,(H,34,38)(H,33,35,36)
InChIKeyGRKMSJMXZGBOAQ-UHFFFAOYSA-N
XLogP7.43
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.50
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(2,3-dichlorophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide
CID 25073323
4-[[4-(5-aminocyclopenta-1,3-dien-1-yl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide
CID 25073626
N-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide
CID 174721233
N-[5-[2-(dimethylamino)ethylsulfamoyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
CID 25073629
N-[5-(2-cyclopropylethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
CID 159012205
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen
CID 145476375
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
CID 134541388
1-[4-[[4-[2-(2-bromophenyl)phenyl]quinazolin-2-yl]methyl]phenyl]-2-[5-[(dimethylamino)methyl]-2-methylphenyl]ethanone
CID 152789138
azane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+)
CID 71506892
N-(2-bromophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108807886
N-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
CID 69045980
3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid
CID 108807870

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide?
The IUPAC name of 4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide (CID 25073319) is 4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide is Cc1ccc(CN(C)C)cc1NC(=O)c1ccc(Nc2nc(-c3ccccc3Br)c3ccccc3n2)cc1.
What is the InChIKey of 4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide?
The InChIKey is GRKMSJMXZGBOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrN5O/c1-20-12-13-21(19-37(2)3)18-28(20)34-30(38)22-14-16-23(17-15-22)33-31-35-27-11-7-5-9-25(27)29(36-31)24-8-4-6-10-26(24)32/h4-18H,19H2,1-3H3,(H,34,38)(H,33,35,36).
What are the key properties of 4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide?
4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide has a molecular weight of 566.50 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide is sourced from PubChem (CID 25073319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).