methyl N-[(2S)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate

C35H38F3N7O7 — CID 59122424

IUPACmethyl N-[(2S)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3cc(F)c(F)cc3c2=O)CC1
InChIInChI=1S/C35H38F3N7O7/c1-6-27(41-35(49)52-5)33(47)42-13-15-43(16-14-42)45-31(40-28-19-26(38)25(37)18-24(28)32(45)46)20(2)44(29-12-11-23(50-3)17-30(29)51-4)34(48)39-22-9-7-21(36)8-10-22/h7-12,17-20,27H,6,13-16H2,1-5H3,(H,39,48)(H,41,49)/t20?,27-/m0/s1
InChIKeyWPEWWJOMWQQGAM-OHMHCFLMSA-N
MW725.73 g/mol
LogP4.55
Rot. Bonds10

About methyl N-[(2S)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 59122424) has the molecular formula C35H38F3N7O7 and a molecular weight of 725.73 g/mol. Its IUPAC name is methyl N-[(2S)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID59122424
Molecular FormulaC35H38F3N7O7
Molecular Weight725.73 g/mol
Exact Mass725.28
IUPAC Namemethyl N-[(2S)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3cc(F)c(F)cc3c2=O)CC1
InChIInChI=1S/C35H38F3N7O7/c1-6-27(41-35(49)52-5)33(47)42-13-15-43(16-14-42)45-31(40-28-19-26(38)25(37)18-24(28)32(45)46)20(2)44(29-12-11-23(50-3)17-30(29)51-4)34(48)39-22-9-7-21(36)8-10-22/h7-12,17-20,27H,6,13-16H2,1-5H3,(H,39,48)(H,41,49)/t20?,27-/m0/s1
InChIKeyWPEWWJOMWQQGAM-OHMHCFLMSA-N
XLogP4.55
TPSA147.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.73
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

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-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6,7-difluoro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen
CID 158226123
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
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-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate;molecular hydrogen
CID 159243276
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-[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-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 10257924
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
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
1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea
CID 59116905

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate (CID 59122424) is methyl N-[(2S)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3cc(F)c(F)cc3c2=O)CC1.
What is the InChIKey of methyl N-[(2S)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is WPEWWJOMWQQGAM-OHMHCFLMSA-N. The full InChI is InChI=1S/C35H38F3N7O7/c1-6-27(41-35(49)52-5)33(47)42-13-15-43(16-14-42)45-31(40-28-19-26(38)25(37)18-24(28)32(45)46)20(2)44(29-12-11-23(50-3)17-30(29)51-4)34(48)39-22-9-7-21(36)8-10-22/h7-12,17-20,27H,6,13-16H2,1-5H3,(H,39,48)(H,41,49)/t20?,27-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 725.73 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59122424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).