3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide

C29H27F3N6O2 — CID 176903594

IUPAC3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C29H27F3N6O2/c1-17-3-4-19(14-23(17)18-5-8-25-20(13-18)16-34-28(33)36-25)26(39)35-21-6-7-22(24(15-21)29(30,31)32)27(40)38-11-9-37(2)10-12-38/h3-8,13-16H,9-12H2,1-2H3,(H,35,39)(H2,33,34,36)
InChIKeyGLWYGBHSZBGVBP-UHFFFAOYSA-N
MW548.57 g/mol
LogP4.85
Rot. Bonds4

About 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide

3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 176903594) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID176903594
Molecular FormulaC29H27F3N6O2
Molecular Weight548.57 g/mol
Exact Mass548.21
IUPAC Name3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C29H27F3N6O2/c1-17-3-4-19(14-23(17)18-5-8-25-20(13-18)16-34-28(33)36-25)26(39)35-21-6-7-22(24(15-21)29(30,31)32)27(40)38-11-9-37(2)10-12-38/h3-8,13-16H,9-12H2,1-2H3,(H,35,39)(H2,33,34,36)
InChIKeyGLWYGBHSZBGVBP-UHFFFAOYSA-N
XLogP4.85
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 11606245
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide
CID 71211094
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-quinazolin-6-ylbenzamide
CID 11606053
3-(2-aminoquinazolin-6-yl)-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 11525892
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-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 58829523
3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
CID 167817033
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]benzamide
CID 58829992
3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide
CID 58829593
3-(2-aminoquinazolin-6-yl)-N-[2-fluoro-3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 11606287
N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-1-methylindole-2-carboxamide
CID 58829057
4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58829098

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide (CID 176903594) is 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1.
What is the InChIKey of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GLWYGBHSZBGVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-17-3-4-19(14-23(17)18-5-8-25-20(13-18)16-34-28(33)36-25)26(39)35-21-6-7-22(24(15-21)29(30,31)32)27(40)38-11-9-37(2)10-12-38/h3-8,13-16H,9-12H2,1-2H3,(H,35,39)(H2,33,34,36).
What are the key properties of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide?
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 548.57 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 176903594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).