N-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide

C26H28F2N6O3S — CID 118115644

IUPACN-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-c4ccnc(OCCN(C)C)c4)cc23)c1F
InChIInChI=1S/C26H28F2N6O3S/c1-4-13-38(35,36)33-22-8-6-20(27)25(24(22)28)32-26-19-14-17(5-7-21(19)30-16-31-26)18-9-10-29-23(15-18)37-12-11-34(2)3/h5-10,14-16,33H,4,11-13H2,1-3H3,(H,30,31,32)
InChIKeyQMYAYILABDZRRG-UHFFFAOYSA-N
MW542.61 g/mol
LogP4.81
Rot. Bonds11

About N-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 118115644) has the molecular formula C26H28F2N6O3S and a molecular weight of 542.61 g/mol. Its IUPAC name is N-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID118115644
Molecular FormulaC26H28F2N6O3S
Molecular Weight542.61 g/mol
Exact Mass542.19
IUPAC NameN-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-c4ccnc(OCCN(C)C)c4)cc23)c1F
InChIInChI=1S/C26H28F2N6O3S/c1-4-13-38(35,36)33-22-8-6-20(27)25(24(22)28)32-26-19-14-17(5-7-21(19)30-16-31-26)18-9-10-29-23(15-18)37-12-11-34(2)3/h5-10,14-16,33H,4,11-13H2,1-3H3,(H,30,31,32)
InChIKeyQMYAYILABDZRRG-UHFFFAOYSA-N
XLogP4.81
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118115630
N-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118115453
N-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118137170
N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methylquinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118137165
N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide
CID 118115908
N-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118115635
6-bromo-N-[[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]methyl]quinazolin-4-amine
CID 133431334
N-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide
CID 71570869
6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid
CID 118664959
3-[[6-(4-chlorophenyl)quinazolin-4-yl]amino]-2,6-difluorophenol
CID 86766693
N-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135237131
N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide
CID 164809130

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide (CID 118115644) is N-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-c4ccnc(OCCN(C)C)c4)cc23)c1F.
What is the InChIKey of N-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is QMYAYILABDZRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3S/c1-4-13-38(35,36)33-22-8-6-20(27)25(24(22)28)32-26-19-14-17(5-7-21(19)30-16-31-26)18-9-10-29-23(15-18)37-12-11-34(2)3/h5-10,14-16,33H,4,11-13H2,1-3H3,(H,30,31,32).
What are the key properties of N-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 542.61 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 118115644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).