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

C22H17F3N4O3S — CID 118115416

IUPAC[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(F)c(Nc2ncnc3ccc(-c4cccnc4F)cc23)c1F
InChIInChI=1S/C22H17F3N4O3S/c1-2-10-33(30,31)32-18-8-6-16(23)20(19(18)24)29-22-15-11-13(5-7-17(15)27-12-28-22)14-4-3-9-26-21(14)25/h3-9,11-12H,2,10H2,1H3,(H,27,28,29)
InChIKeyMIMWOUJDSACUHA-UHFFFAOYSA-N
MW474.46 g/mol
LogP4.97
Rot. Bonds7

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

[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl] propane-1-sulfonate (PubChem CID 118115416) has the molecular formula C22H17F3N4O3S and a molecular weight of 474.46 g/mol. Its IUPAC name is [2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl] propane-1-sulfonate
PubChem CID118115416
Molecular FormulaC22H17F3N4O3S
Molecular Weight474.46 g/mol
Exact Mass474.10
IUPAC Name[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(F)c(Nc2ncnc3ccc(-c4cccnc4F)cc23)c1F
InChIInChI=1S/C22H17F3N4O3S/c1-2-10-33(30,31)32-18-8-6-16(23)20(19(18)24)29-22-15-11-13(5-7-17(15)27-12-28-22)14-4-3-9-26-21(14)25/h3-9,11-12H,2,10H2,1H3,(H,27,28,29)
InChIKeyMIMWOUJDSACUHA-UHFFFAOYSA-N
XLogP4.97
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl] propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl] propane-1-sulfonate?
The IUPAC name of [2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl] propane-1-sulfonate (CID 118115416) is [2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl] propane-1-sulfonate.
What is the SMILES notation for [2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl] propane-1-sulfonate?
The canonical SMILES for [2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(F)c(Nc2ncnc3ccc(-c4cccnc4F)cc23)c1F.
What is the InChIKey of [2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl] propane-1-sulfonate?
The InChIKey is MIMWOUJDSACUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3S/c1-2-10-33(30,31)32-18-8-6-16(23)20(19(18)24)29-22-15-11-13(5-7-17(15)27-12-28-22)14-4-3-9-26-21(14)25/h3-9,11-12H,2,10H2,1H3,(H,27,28,29).
What are the key properties of [2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl] propane-1-sulfonate?
[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl] propane-1-sulfonate has a molecular weight of 474.46 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl] propane-1-sulfonate is sourced from PubChem (CID 118115416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).