N-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide

C22H17F4N5O2S — CID 118115635

IUPACN-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-c4cccnc4F)c(F)c23)c1F
InChIInChI=1S/C22H17F4N5O2S/c1-2-10-34(32,33)31-16-8-6-14(23)20(19(16)25)30-22-17-15(28-11-29-22)7-5-12(18(17)24)13-4-3-9-27-21(13)26/h3-9,11,31H,2,10H2,1H3,(H,28,29,30)
InChIKeyJPSGMKAHKRMISZ-UHFFFAOYSA-N
MW491.47 g/mol
LogP5.14
Rot. Bonds7

About N-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide (PubChem CID 118115635) has the molecular formula C22H17F4N5O2S and a molecular weight of 491.47 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
PubChem CID118115635
Molecular FormulaC22H17F4N5O2S
Molecular Weight491.47 g/mol
Exact Mass491.10
IUPAC NameN-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-c4cccnc4F)c(F)c23)c1F
InChIInChI=1S/C22H17F4N5O2S/c1-2-10-34(32,33)31-16-8-6-14(23)20(19(16)25)30-22-17-15(28-11-29-22)7-5-12(18(17)24)13-4-3-9-27-21(13)26/h3-9,11,31H,2,10H2,1H3,(H,28,29,30)
InChIKeyJPSGMKAHKRMISZ-UHFFFAOYSA-N
XLogP5.14
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide (CID 118115635) is N-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-c4cccnc4F)c(F)c23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
The InChIKey is JPSGMKAHKRMISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O2S/c1-2-10-34(32,33)31-16-8-6-14(23)20(19(16)25)30-22-17-15(28-11-29-22)7-5-12(18(17)24)13-4-3-9-27-21(13)26/h3-9,11,31H,2,10H2,1H3,(H,28,29,30).
What are the key properties of N-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide has a molecular weight of 491.47 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 118115635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).