N-[1-[4-[7-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

C35H36ClF4N7O7 — CID 20619999

IUPACN-[1-[4-[7-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3cc(Cl)ccc3c(=O)n2N2CCN(C(=O)C(NC(=O)C(F)(F)F)C(C)O)CC2)c(OC)c1
InChIInChI=1S/C35H36ClF4N7O7/c1-19(46(27-12-10-24(53-3)18-28(27)54-4)34(52)41-23-8-6-22(37)7-9-23)30-42-26-17-21(36)5-11-25(26)31(49)47(30)45-15-13-44(14-16-45)32(50)29(20(2)48)43-33(51)35(38,39)40/h5-12,17-20,29,48H,13-16H2,1-4H3,(H,41,52)(H,43,51)
InChIKeyGFBPJJVCYYHUDE-UHFFFAOYSA-N
MW778.16 g/mol
LogP4.21
Rot. Bonds10

About N-[1-[4-[7-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

N-[1-[4-[7-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 20619999) has the molecular formula C35H36ClF4N7O7 and a molecular weight of 778.16 g/mol. Its IUPAC name is N-[1-[4-[7-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[4-[7-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID20619999
Molecular FormulaC35H36ClF4N7O7
Molecular Weight778.16 g/mol
Exact Mass777.23
IUPAC NameN-[1-[4-[7-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3cc(Cl)ccc3c(=O)n2N2CCN(C(=O)C(NC(=O)C(F)(F)F)C(C)O)CC2)c(OC)c1
InChIInChI=1S/C35H36ClF4N7O7/c1-19(46(27-12-10-24(53-3)18-28(27)54-4)34(52)41-23-8-6-22(37)7-9-23)30-42-26-17-21(36)5-11-25(26)31(49)47(30)45-15-13-44(14-16-45)32(50)29(20(2)48)43-33(51)35(38,39)40/h5-12,17-20,29,48H,13-16H2,1-4H3,(H,41,52)(H,43,51)
InChIKeyGFBPJJVCYYHUDE-UHFFFAOYSA-N
XLogP4.21
TPSA158.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.16
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[1-[4-[7-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

1-[(1S)-1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 59122483
1-[1-[3-[4-(2-aminopropanoyl)piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 20619887
1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 10257924
1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen
CID 159310475
1-[1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen
CID 161077078
1-[1-[7-chloro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 20619908
1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 59122474
methyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 59122426
1-[1-[7-chloro-4-oxo-3-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 20619906
methyl N-[1-[4-[7-fluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20619990
1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-7-fluoro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 59122416
methyl N-[1-[4-[6-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate;molecular hydrogen
CID 159370455

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[7-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[4-[7-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (CID 20619999) is N-[1-[4-[7-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[4-[7-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[4-[7-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is COc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3cc(Cl)ccc3c(=O)n2N2CCN(C(=O)C(NC(=O)C(F)(F)F)C(C)O)CC2)c(OC)c1.
What is the InChIKey of N-[1-[4-[7-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is GFBPJJVCYYHUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClF4N7O7/c1-19(46(27-12-10-24(53-3)18-28(27)54-4)34(52)41-23-8-6-22(37)7-9-23)30-42-26-17-21(36)5-11-25(26)31(49)47(30)45-15-13-44(14-16-45)32(50)29(20(2)48)43-33(51)35(38,39)40/h5-12,17-20,29,48H,13-16H2,1-4H3,(H,41,52)(H,43,51).
What are the key properties of N-[1-[4-[7-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
N-[1-[4-[7-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 778.16 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[7-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 20619999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).