1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

C34H32F4N4O — CID 158046327

IUPAC1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCCc1ncc2c(F)cc(C#Cc3cc(C(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc2n1
InChIInChI=1S/C34H32F4N4O/c1-4-33-39-20-28-30(35)16-24(17-31(28)40-33)6-9-25-19-26(8-5-22(25)2)32(43)18-23-7-10-27(29(15-23)34(36,37)38)21-42-13-11-41(3)12-14-42/h5,7-8,10,15-17,19-20H,4,11-14,18,21H2,1-3H3
InChIKeyPSRKPFLBGVUKCC-UHFFFAOYSA-N
MW588.65 g/mol
LogP6.23
Rot. Bonds6

About 1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 158046327) has the molecular formula C34H32F4N4O and a molecular weight of 588.65 g/mol. Its IUPAC name is 1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
PubChem CID158046327
Molecular FormulaC34H32F4N4O
Molecular Weight588.65 g/mol
Exact Mass588.25
IUPAC Name1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCCc1ncc2c(F)cc(C#Cc3cc(C(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc2n1
InChIInChI=1S/C34H32F4N4O/c1-4-33-39-20-28-30(35)16-24(17-31(28)40-33)6-9-25-19-26(8-5-22(25)2)32(43)18-23-7-10-27(29(15-23)34(36,37)38)21-42-13-11-41(3)12-14-42/h5,7-8,10,15-17,19-20H,4,11-14,18,21H2,1-3H3
InChIKeyPSRKPFLBGVUKCC-UHFFFAOYSA-N
XLogP6.23
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.65
LogP ≤ 56.23
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-{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
5-(2-aminoquinazolin-6-yl)-2-fluoro-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086111

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 158046327) is 1-[3-[2-(2-ethyl-5-fluoroquinazolin-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-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is CCc1ncc2c(F)cc(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-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is PSRKPFLBGVUKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F4N4O/c1-4-33-39-20-28-30(35)16-24(17-31(28)40-33)6-9-25-19-26(8-5-22(25)2)32(43)18-23-7-10-27(29(15-23)34(36,37)38)21-42-13-11-41(3)12-14-42/h5,7-8,10,15-17,19-20H,4,11-14,18,21H2,1-3H3.
What are the key properties of 1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 588.65 g/mol, XLogP of 6.23, 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-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158046327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).