2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen

C36H44F3N7O8S — CID 158500458

IUPAC2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)[C@H](CCS(C)(=O)=O)NC(=O)C(F)F)CC2)c(OC)c1.[H][H].[H][H]
InChIInChI=1S/C36H40F3N7O8S.2H2/c1-22(45(29-14-13-25(53-2)21-30(29)54-3)36(50)40-24-11-9-23(37)10-12-24)32-41-27-8-6-5-7-26(27)34(48)46(32)44-18-16-43(17-19-44)35(49)28(15-20-55(4,51)52)42-33(47)31(38)39;;/h5-14,21-22,28,31H,15-20H2,1-4H3,(H,40,50)(H,42,47);2*1H/t22?,28-;;/m0../s1
InChIKeyHJVCTPGBHBEIQP-ICOFKUPJSA-N
MW791.85 g/mol
LogP3.81
Rot. Bonds13

About 2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen

2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen (PubChem CID 158500458) has the molecular formula C36H44F3N7O8S and a molecular weight of 791.85 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen.

Molecular Properties

Compound Name2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen
PubChem CID158500458
Molecular FormulaC36H44F3N7O8S
Molecular Weight791.85 g/mol
Exact Mass791.29
IUPAC Name2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)[C@H](CCS(C)(=O)=O)NC(=O)C(F)F)CC2)c(OC)c1.[H][H].[H][H]
InChIInChI=1S/C36H40F3N7O8S.2H2/c1-22(45(29-14-13-25(53-2)21-30(29)54-3)36(50)40-24-11-9-23(37)10-12-24)32-41-27-8-6-5-7-26(27)34(48)46(32)44-18-16-43(17-19-44)35(49)28(15-20-55(4,51)52)42-33(47)31(38)39;;/h5-14,21-22,28,31H,15-20H2,1-4H3,(H,40,50)(H,42,47);2*1H/t22?,28-;;/m0../s1
InChIKeyHJVCTPGBHBEIQP-ICOFKUPJSA-N
XLogP3.81
TPSA172.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.85
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen with MolForge

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Related Compounds

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-[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-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea
CID 59116905
1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(2-pyridin-1-ium-1-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea chloride
CID 159580551
1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea
CID 20619926
1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(piperidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea;molecular hydrogen
CID 162001891
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
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
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-[(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]-6,7-difluoro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen
CID 158226123
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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen?
The IUPAC name of 2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen (CID 158500458) is 2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen.
What is the SMILES notation for 2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen?
The canonical SMILES for 2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen is COc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)[C@H](CCS(C)(=O)=O)NC(=O)C(F)F)CC2)c(OC)c1.[H][H].[H][H].
What is the InChIKey of 2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen?
The InChIKey is HJVCTPGBHBEIQP-ICOFKUPJSA-N. The full InChI is InChI=1S/C36H40F3N7O8S.2H2/c1-22(45(29-14-13-25(53-2)21-30(29)54-3)36(50)40-24-11-9-23(37)10-12-24)32-41-27-8-6-5-7-26(27)34(48)46(32)44-18-16-43(17-19-44)35(49)28(15-20-55(4,51)52)42-33(47)31(38)39;;/h5-14,21-22,28,31H,15-20H2,1-4H3,(H,40,50)(H,42,47);2*1H/t22?,28-;;/m0../s1.
What are the key properties of 2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen?
2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen has a molecular weight of 791.85 g/mol, XLogP of 3.81, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen is sourced from PubChem (CID 158500458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).