1-[4-[4-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethenol

C29H27FN6O3S2 — CID 89002210

IUPAC1-[4-[4-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethenol
SMILESC=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3nccc(-c4c(-c5ccc(F)cc5)nc5sc(C)cn45)n3)CC2)cc1
InChIInChI=1S/C29H27FN6O3S2/c1-18-17-36-27(26(34-29(36)40-18)21-3-7-22(30)8-4-21)25-11-14-31-28(33-25)32-23-12-15-35(16-13-23)41(38,39)24-9-5-20(6-10-24)19(2)37/h3-11,14,17,23,37H,2,12-13,15-16H2,1H3,(H,31,32,33)
InChIKeyXUOXXZANGRYRMF-UHFFFAOYSA-N
MW590.71 g/mol
LogP5.76
Rot. Bonds7

About 1-[4-[4-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethenol

1-[4-[4-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethenol (PubChem CID 89002210) has the molecular formula C29H27FN6O3S2 and a molecular weight of 590.71 g/mol. Its IUPAC name is 1-[4-[4-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethenol.

Molecular Properties

Compound Name1-[4-[4-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethenol
PubChem CID89002210
Molecular FormulaC29H27FN6O3S2
Molecular Weight590.71 g/mol
Exact Mass590.16
IUPAC Name1-[4-[4-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethenol
SMILESC=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3nccc(-c4c(-c5ccc(F)cc5)nc5sc(C)cn45)n3)CC2)cc1
InChIInChI=1S/C29H27FN6O3S2/c1-18-17-36-27(26(34-29(36)40-18)21-3-7-22(30)8-4-21)25-11-14-31-28(33-25)32-23-12-15-35(16-13-23)41(38,39)24-9-5-20(6-10-24)19(2)37/h3-11,14,17,23,37H,2,12-13,15-16H2,1H3,(H,31,32,33)
InChIKeyXUOXXZANGRYRMF-UHFFFAOYSA-N
XLogP5.76
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethenol?
The IUPAC name of 1-[4-[4-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethenol (CID 89002210) is 1-[4-[4-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethenol.
What is the SMILES notation for 1-[4-[4-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethenol?
The canonical SMILES for 1-[4-[4-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethenol is C=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3nccc(-c4c(-c5ccc(F)cc5)nc5sc(C)cn45)n3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethenol?
The InChIKey is XUOXXZANGRYRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O3S2/c1-18-17-36-27(26(34-29(36)40-18)21-3-7-22(30)8-4-21)25-11-14-31-28(33-25)32-23-12-15-35(16-13-23)41(38,39)24-9-5-20(6-10-24)19(2)37/h3-11,14,17,23,37H,2,12-13,15-16H2,1H3,(H,31,32,33).
What are the key properties of 1-[4-[4-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethenol?
1-[4-[4-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethenol has a molecular weight of 590.71 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethenol is sourced from PubChem (CID 89002210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).