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

C35H43ClFN7O7 — CID 159370455

IUPACmethyl 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
SMILESCOC(=O)NC(C)(C)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccc(Cl)cc3c2=O)CC1.[H][H].[H][H]
InChIInChI=1S/C35H39ClFN7O7.2H2/c1-21(43(28-14-12-25(49-4)20-29(28)50-5)33(47)38-24-10-8-23(37)9-11-24)30-39-27-13-7-22(36)19-26(27)31(45)44(30)42-17-15-41(16-18-42)32(46)35(2,3)40-34(48)51-6;;/h7-14,19-21H,15-18H2,1-6H3,(H,38,47)(H,40,48);2*1H
InChIKeyLJRCKLRZDVKPTJ-UHFFFAOYSA-N
MW728.22 g/mol
LogP5.41
Rot. Bonds9

About 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

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 (PubChem CID 159370455) has the molecular formula C35H43ClFN7O7 and a molecular weight of 728.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID159370455
Molecular FormulaC35H43ClFN7O7
Molecular Weight728.22 g/mol
Exact Mass727.29
IUPAC Namemethyl 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
SMILESCOC(=O)NC(C)(C)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccc(Cl)cc3c2=O)CC1.[H][H].[H][H]
InChIInChI=1S/C35H39ClFN7O7.2H2/c1-21(43(28-14-12-25(49-4)20-29(28)50-5)33(47)38-24-10-8-23(37)9-11-24)30-39-27-13-7-22(36)19-26(27)31(45)44(30)42-17-15-41(16-18-42)32(46)35(2,3)40-34(48)51-6;;/h7-14,19-21H,15-18H2,1-6H3,(H,38,47)(H,40,48);2*1H
InChIKeyLJRCKLRZDVKPTJ-UHFFFAOYSA-N
XLogP5.41
TPSA147.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.22
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl N-[1-[4-[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 20620006
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-[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-aminobutanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 59122474
1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 20619873
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-[(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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)NC(C)(C)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccc(Cl)cc3c2=O)CC1.[H][H].[H][H].
What is the InChIKey of 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?
The InChIKey is LJRCKLRZDVKPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClFN7O7.2H2/c1-21(43(28-14-12-25(49-4)20-29(28)50-5)33(47)38-24-10-8-23(37)9-11-24)30-39-27-13-7-22(36)19-26(27)31(45)44(30)42-17-15-41(16-18-42)32(46)35(2,3)40-34(48)51-6;;/h7-14,19-21H,15-18H2,1-6H3,(H,38,47)(H,40,48);2*1H.
What are the key properties of 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?
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 has a molecular weight of 728.22 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159370455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).