N-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide

C31H28F2N6O — CID 174721233

IUPACN-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide
SMILESCN(C)Cc1ccc(CN)c(NC(=O)c2ccc(Nc3nc(-c4c(F)cccc4F)c4ccccc4n3)cc2)c1
InChIInChI=1S/C31H28F2N6O/c1-39(2)18-19-10-11-21(17-34)27(16-19)36-30(40)20-12-14-22(15-13-20)35-31-37-26-9-4-3-6-23(26)29(38-31)28-24(32)7-5-8-25(28)33/h3-16H,17-18,34H2,1-2H3,(H,36,40)(H,35,37,38)
InChIKeyAJUJQYHXXUIXHS-UHFFFAOYSA-N
MW538.60 g/mol
LogP6.09
Rot. Bonds8

About N-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide

N-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide (PubChem CID 174721233) has the molecular formula C31H28F2N6O and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide
PubChem CID174721233
Molecular FormulaC31H28F2N6O
Molecular Weight538.60 g/mol
Exact Mass538.23
IUPAC NameN-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide
SMILESCN(C)Cc1ccc(CN)c(NC(=O)c2ccc(Nc3nc(-c4c(F)cccc4F)c4ccccc4n3)cc2)c1
InChIInChI=1S/C31H28F2N6O/c1-39(2)18-19-10-11-21(17-34)27(16-19)36-30(40)20-12-14-22(15-13-20)35-31-37-26-9-4-3-6-23(26)29(38-31)28-24(32)7-5-8-25(28)33/h3-16H,17-18,34H2,1-2H3,(H,36,40)(H,35,37,38)
InChIKeyAJUJQYHXXUIXHS-UHFFFAOYSA-N
XLogP6.09
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide
CID 25073319
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-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
CID 69045980
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
CID 134541388
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-[2-(dimethylamino)ethylsulfamoyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
CID 25073629
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-fluorophenyl)benzamide
CID 99780272
4-[2-[4-[(2,6-dimethylphenyl)carbamoyl]anilino]quinazolin-4-yl]benzamide
CID 25071136
azane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+)
CID 71506892
N-(2,6-dimethylphenyl)-4-[[4-(4-methoxyphenyl)quinazolin-2-yl]amino]benzamide
CID 25069523

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide?
The IUPAC name of N-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide (CID 174721233) is N-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide is CN(C)Cc1ccc(CN)c(NC(=O)c2ccc(Nc3nc(-c4c(F)cccc4F)c4ccccc4n3)cc2)c1.
What is the InChIKey of N-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide?
The InChIKey is AJUJQYHXXUIXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N6O/c1-39(2)18-19-10-11-21(17-34)27(16-19)36-30(40)20-12-14-22(15-13-20)35-31-37-26-9-4-3-6-23(26)29(38-31)28-24(32)7-5-8-25(28)33/h3-16H,17-18,34H2,1-2H3,(H,36,40)(H,35,37,38).
What are the key properties of N-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide?
N-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide has a molecular weight of 538.60 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide is sourced from PubChem (CID 174721233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).