3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol

C23H22F3N5O3S — CID 69441636

IUPAC3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol
SMILESO=S(=O)(c1ccc(Nc2ncc(C=Cc3cccc(O)c3)cn2)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C23H22F3N5O3S/c24-23(25,26)20-13-18(6-7-21(20)35(33,34)31-10-8-27-9-11-31)30-22-28-14-17(15-29-22)5-4-16-2-1-3-19(32)12-16/h1-7,12-15,27,32H,8-11H2,(H,28,29,30)
InChIKeyRUIFOLYTSUXDGY-UHFFFAOYSA-N
MW505.52 g/mol
LogP3.71
Rot. Bonds6

About 3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol

3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol (PubChem CID 69441636) has the molecular formula C23H22F3N5O3S and a molecular weight of 505.52 g/mol. Its IUPAC name is 3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol.

Molecular Properties

Compound Name3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol
PubChem CID69441636
Molecular FormulaC23H22F3N5O3S
Molecular Weight505.52 g/mol
Exact Mass505.14
IUPAC Name3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol
SMILESO=S(=O)(c1ccc(Nc2ncc(C=Cc3cccc(O)c3)cn2)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C23H22F3N5O3S/c24-23(25,26)20-13-18(6-7-21(20)35(33,34)31-10-8-27-9-11-31)30-22-28-14-17(15-29-22)5-4-16-2-1-3-19(32)12-16/h1-7,12-15,27,32H,8-11H2,(H,28,29,30)
InChIKeyRUIFOLYTSUXDGY-UHFFFAOYSA-N
XLogP3.71
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
CID 58901657
N-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide
CID 16662967
3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]pyrimidin-5-yl]ethenyl]phenol
CID 16662722
3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide
CID 69443908
N-(4-piperidin-4-ylsulfonylphenyl)-5-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-amine
CID 69441709
3-[2-[4-methyl-2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
CID 69442412
1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 119961668
6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride
CID 173169680
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
CID 119961697
4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide
CID 16662444
N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine
CID 69443111
6-methyl-N-[6-[(E)-2-[2-(4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
CID 143457483

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol?
The IUPAC name of 3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol (CID 69441636) is 3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol.
What is the SMILES notation for 3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol?
The canonical SMILES for 3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol is O=S(=O)(c1ccc(Nc2ncc(C=Cc3cccc(O)c3)cn2)cc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of 3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol?
The InChIKey is RUIFOLYTSUXDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3S/c24-23(25,26)20-13-18(6-7-21(20)35(33,34)31-10-8-27-9-11-31)30-22-28-14-17(15-29-22)5-4-16-2-1-3-19(32)12-16/h1-7,12-15,27,32H,8-11H2,(H,28,29,30).
What are the key properties of 3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol?
3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol has a molecular weight of 505.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol is sourced from PubChem (CID 69441636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).