3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol

C22H22FN5O3S — CID 58901657

IUPAC3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
SMILESO=S(=O)(c1ccc(Nc2ncc(/C=C/c3cccc(O)c3)cn2)cc1F)N1CCNCC1
InChIInChI=1S/C22H22FN5O3S/c23-20-13-18(6-7-21(20)32(30,31)28-10-8-24-9-11-28)27-22-25-14-17(15-26-22)5-4-16-2-1-3-19(29)12-16/h1-7,12-15,24,29H,8-11H2,(H,25,26,27)/b5-4+
InChIKeyBEJUGDZIAPNBAN-SNAWJCMRSA-N
MW455.52 g/mol
LogP2.83
Rot. Bonds6

About 3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol

3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol (PubChem CID 58901657) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol.

Molecular Properties

Compound Name3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
PubChem CID58901657
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
SMILESO=S(=O)(c1ccc(Nc2ncc(/C=C/c3cccc(O)c3)cn2)cc1F)N1CCNCC1
InChIInChI=1S/C22H22FN5O3S/c23-20-13-18(6-7-21(20)32(30,31)28-10-8-24-9-11-28)27-22-25-14-17(15-26-22)5-4-16-2-1-3-19(29)12-16/h1-7,12-15,24,29H,8-11H2,(H,25,26,27)/b5-4+
InChIKeyBEJUGDZIAPNBAN-SNAWJCMRSA-N
XLogP2.83
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol 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 3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol?
The IUPAC name of 3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol (CID 58901657) is 3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol.
What is the SMILES notation for 3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol?
The canonical SMILES for 3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol is O=S(=O)(c1ccc(Nc2ncc(/C=C/c3cccc(O)c3)cn2)cc1F)N1CCNCC1.
What is the InChIKey of 3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol?
The InChIKey is BEJUGDZIAPNBAN-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c23-20-13-18(6-7-21(20)32(30,31)28-10-8-24-9-11-28)27-22-25-14-17(15-26-22)5-4-16-2-1-3-19(29)12-16/h1-7,12-15,24,29H,8-11H2,(H,25,26,27)/b5-4+.
What are the key properties of 3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol?
3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol has a molecular weight of 455.52 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol is sourced from PubChem (CID 58901657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).