1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

C34H33F3N4O — CID 158046326

IUPAC1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCCc1ncc2ccc(C#Cc3cc(C(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc2n1
InChIInChI=1S/C34H33F3N4O/c1-4-33-38-21-28-11-7-24(18-31(28)39-33)6-10-26-20-27(9-5-23(26)2)32(42)19-25-8-12-29(30(17-25)34(35,36)37)22-41-15-13-40(3)14-16-41/h5,7-9,11-12,17-18,20-21H,4,13-16,19,22H2,1-3H3
InChIKeyWTFQJLIODMSYJG-UHFFFAOYSA-N
MW570.66 g/mol
LogP6.09
Rot. Bonds6

About 1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 158046326) has the molecular formula C34H33F3N4O and a molecular weight of 570.66 g/mol. Its IUPAC name is 1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
PubChem CID158046326
Molecular FormulaC34H33F3N4O
Molecular Weight570.66 g/mol
Exact Mass570.26
IUPAC Name1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCCc1ncc2ccc(C#Cc3cc(C(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc2n1
InChIInChI=1S/C34H33F3N4O/c1-4-33-38-21-28-11-7-24(18-31(28)39-33)6-10-26-20-27(9-5-23(26)2)32(42)19-25-8-12-29(30(17-25)34(35,36)37)22-41-15-13-40(3)14-16-41/h5,7-9,11-12,17-18,20-21H,4,13-16,19,22H2,1-3H3
InChIKeyWTFQJLIODMSYJG-UHFFFAOYSA-N
XLogP6.09
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
N-{2-[(N,N-Diethylglycyl)amino]-5-(trifluoromethyl)phenyl}-4-methyl-3-[2-(methylamino)quinazolin-6-YL]benzamide
CID 15991575
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminoquinazoline amide, 35
CID 25138148
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)benzamide
CID 11510392
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(1-methylpiperidin-4-ylamino)quinazolin-6-yl)benzamide
CID 16086077
3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 16086078
N-(4-methyl-3-(2-(methylamino)quinazolin-6-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 16086091
4-methyl-N-(2-methyl-3-4-methyl-N-(2-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086099
1-(2-(4-Methyl-3-(2-(methylamino)quinazolin-6-yl)benzamido)-4-(trifluoromethyl)phenyl)-3-(2-morpholinoethyl)urea
CID 16086107
2-fluoro-4-methyl-5-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086110

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 158046326) is 1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is CCc1ncc2ccc(C#Cc3cc(C(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc2n1.
What is the InChIKey of 1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is WTFQJLIODMSYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N4O/c1-4-33-38-21-28-11-7-24(18-31(28)39-33)6-10-26-20-27(9-5-23(26)2)32(42)19-25-8-12-29(30(17-25)34(35,36)37)22-41-15-13-40(3)14-16-41/h5,7-9,11-12,17-18,20-21H,4,13-16,19,22H2,1-3H3.
What are the key properties of 1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 570.66 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158046326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).