3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide

C23H21FN6O2S — CID 68870207

IUPAC3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(F)c(NCCc3ccc(-c4ccncc4)cc3)n2)c1
InChIInChI=1S/C23H21FN6O2S/c24-21-15-28-23(29-19-2-1-3-20(14-19)33(25,31)32)30-22(21)27-13-8-16-4-6-17(7-5-16)18-9-11-26-12-10-18/h1-7,9-12,14-15H,8,13H2,(H2,25,31,32)(H2,27,28,29,30)
InChIKeyBBDKGWWGPVHPMP-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.72
Rot. Bonds8

About 3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 68870207) has the molecular formula C23H21FN6O2S and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID68870207
Molecular FormulaC23H21FN6O2S
Molecular Weight464.53 g/mol
Exact Mass464.14
IUPAC Name3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(F)c(NCCc3ccc(-c4ccncc4)cc3)n2)c1
InChIInChI=1S/C23H21FN6O2S/c24-21-15-28-23(29-19-2-1-3-20(14-19)33(25,31)32)30-22(21)27-13-8-16-4-6-17(7-5-16)18-9-11-26-12-10-18/h1-7,9-12,14-15H,8,13H2,(H2,25,31,32)(H2,27,28,29,30)
InChIKeyBBDKGWWGPVHPMP-UHFFFAOYSA-N
XLogP3.72
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 68870207) is 3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2ncc(F)c(NCCc3ccc(-c4ccncc4)cc3)n2)c1.
What is the InChIKey of 3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is BBDKGWWGPVHPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S/c24-21-15-28-23(29-19-2-1-3-20(14-19)33(25,31)32)30-22(21)27-13-8-16-4-6-17(7-5-16)18-9-11-26-12-10-18/h1-7,9-12,14-15H,8,13H2,(H2,25,31,32)(H2,27,28,29,30).
What are the key properties of 3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 464.53 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 68870207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).