5-[5-[2-[2-(6-ethyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2-fluorophenol

C22H24FN7O3S2 — CID 146538759

IUPAC5-[5-[2-[2-(6-ethyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2-fluorophenol
SMILESCCN1CCCN(CCNc2nccc(-c3c(-c4ccc(F)c(O)c4)nc4sccn34)n2)S1(=O)=O
InChIInChI=1S/C22H24FN7O3S2/c1-2-28-9-3-10-29(35(28,32)33)11-8-25-21-24-7-6-17(26-21)20-19(27-22-30(20)12-13-34-22)15-4-5-16(23)18(31)14-15/h4-7,12-14,31H,2-3,8-11H2,1H3,(H,24,25,26)
InChIKeyJJBZBTRMJLJGTK-UHFFFAOYSA-N
MW517.61 g/mol
LogP3.05
Rot. Bonds7

About 5-[5-[2-[2-(6-ethyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2-fluorophenol

5-[5-[2-[2-(6-ethyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2-fluorophenol (PubChem CID 146538759) has the molecular formula C22H24FN7O3S2 and a molecular weight of 517.61 g/mol. Its IUPAC name is 5-[5-[2-[2-(6-ethyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2-fluorophenol.

Molecular Properties

Compound Name5-[5-[2-[2-(6-ethyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2-fluorophenol
PubChem CID146538759
Molecular FormulaC22H24FN7O3S2
Molecular Weight517.61 g/mol
Exact Mass517.14
IUPAC Name5-[5-[2-[2-(6-ethyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2-fluorophenol
SMILESCCN1CCCN(CCNc2nccc(-c3c(-c4ccc(F)c(O)c4)nc4sccn34)n2)S1(=O)=O
InChIInChI=1S/C22H24FN7O3S2/c1-2-28-9-3-10-29(35(28,32)33)11-8-25-21-24-7-6-17(26-21)20-19(27-22-30(20)12-13-34-22)15-4-5-16(23)18(31)14-15/h4-7,12-14,31H,2-3,8-11H2,1H3,(H,24,25,26)
InChIKeyJJBZBTRMJLJGTK-UHFFFAOYSA-N
XLogP3.05
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[5-[2-[2-(6-ethyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2-fluorophenol with MolForge

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Related Compounds

2-fluoro-5-[5-[2-[2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
CID 146538886
2-chloro-5-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
CID 146538756
N-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluorocyclohepta-1,3,6-trien-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 156569686
2-chloro-5-[5-[2-[2-(6-ethyl-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
CID 156569612
2-chloro-5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
CID 156569619
4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine
CID 138631859
N-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 156569691
N-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-amine
CID 138631865
5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol
CID 156569938
4-fluoro-N-[3-[[4-[6-(4-fluoro-3-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 159652354
4-[6-(4-chloro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine
CID 156569613
tert-butyl 6-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate
CID 138607187

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[2-(6-ethyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2-fluorophenol?
The IUPAC name of 5-[5-[2-[2-(6-ethyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2-fluorophenol (CID 146538759) is 5-[5-[2-[2-(6-ethyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2-fluorophenol.
What is the SMILES notation for 5-[5-[2-[2-(6-ethyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2-fluorophenol?
The canonical SMILES for 5-[5-[2-[2-(6-ethyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2-fluorophenol is CCN1CCCN(CCNc2nccc(-c3c(-c4ccc(F)c(O)c4)nc4sccn34)n2)S1(=O)=O.
What is the InChIKey of 5-[5-[2-[2-(6-ethyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2-fluorophenol?
The InChIKey is JJBZBTRMJLJGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O3S2/c1-2-28-9-3-10-29(35(28,32)33)11-8-25-21-24-7-6-17(26-21)20-19(27-22-30(20)12-13-34-22)15-4-5-16(23)18(31)14-15/h4-7,12-14,31H,2-3,8-11H2,1H3,(H,24,25,26).
What are the key properties of 5-[5-[2-[2-(6-ethyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2-fluorophenol?
5-[5-[2-[2-(6-ethyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2-fluorophenol has a molecular weight of 517.61 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[2-(6-ethyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2-fluorophenol is sourced from PubChem (CID 146538759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).