N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C29H29F3N6O — CID 11606245

IUPACN-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C29H29F3N6O/c1-18-3-7-23(15-24(18)19-6-8-26-22(13-19)16-34-28(33)36-26)35-27(39)20-4-5-21(25(14-20)29(30,31)32)17-38-11-9-37(2)10-12-38/h3-8,13-16H,9-12,17H2,1-2H3,(H,35,39)(H2,33,34,36)
InChIKeyJWCFBQGDEABLIJ-UHFFFAOYSA-N
MW534.59 g/mol
LogP5.21
Rot. Bonds5

About N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 11606245) has the molecular formula C29H29F3N6O and a molecular weight of 534.59 g/mol. Its IUPAC name is N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID11606245
Molecular FormulaC29H29F3N6O
Molecular Weight534.59 g/mol
Exact Mass534.24
IUPAC NameN-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C29H29F3N6O/c1-18-3-7-23(15-24(18)19-6-8-26-22(13-19)16-34-28(33)36-26)35-27(39)20-4-5-21(25(14-20)29(30,31)32)17-38-11-9-37(2)10-12-38/h3-8,13-16H,9-12,17H2,1-2H3,(H,35,39)(H2,33,34,36)
InChIKeyJWCFBQGDEABLIJ-UHFFFAOYSA-N
XLogP5.21
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-quinazolin-6-ylbenzamide
CID 11606053
3-[2-(4-fluoroanilino)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 176903602
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
CID 176903594
2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 67345907
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide
CID 71211094
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 59833838
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 23145996
3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide
CID 58829593
3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134264224
3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 166898901

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 11606245) is N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1.
What is the InChIKey of N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JWCFBQGDEABLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O/c1-18-3-7-23(15-24(18)19-6-8-26-22(13-19)16-34-28(33)36-26)35-27(39)20-4-5-21(25(14-20)29(30,31)32)17-38-11-9-37(2)10-12-38/h3-8,13-16H,9-12,17H2,1-2H3,(H,35,39)(H2,33,34,36).
What are the key properties of N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 534.59 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11606245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).