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

C21H22FN7O3S2 — CID 146538886

IUPAC2-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
SMILESCN1CCCN(CCNc2nccc(-c3c(-c4ccc(F)c(O)c4)nc4sccn34)n2)S1(=O)=O
InChIInChI=1S/C21H22FN7O3S2/c1-27-8-2-9-28(34(27,31)32)10-7-24-20-23-6-5-16(25-20)19-18(26-21-29(19)11-12-33-21)14-3-4-15(22)17(30)13-14/h3-6,11-13,30H,2,7-10H2,1H3,(H,23,24,25)
InChIKeyQSCGIVORUBNPRK-UHFFFAOYSA-N
MW503.59 g/mol
LogP2.66
Rot. Bonds6

About 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

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 (PubChem CID 146538886) has the molecular formula C21H22FN7O3S2 and a molecular weight of 503.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID146538886
Molecular FormulaC21H22FN7O3S2
Molecular Weight503.59 g/mol
Exact Mass503.12
IUPAC Name2-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
SMILESCN1CCCN(CCNc2nccc(-c3c(-c4ccc(F)c(O)c4)nc4sccn34)n2)S1(=O)=O
InChIInChI=1S/C21H22FN7O3S2/c1-27-8-2-9-28(34(27,31)32)10-7-24-20-23-6-5-16(25-20)19-18(26-21-29(19)11-12-33-21)14-3-4-15(22)17(30)13-14/h3-6,11-13,30H,2,7-10H2,1H3,(H,23,24,25)
InChIKeyQSCGIVORUBNPRK-UHFFFAOYSA-N
XLogP2.66
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
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
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
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-(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCCN(CCNc2nccc(-c3c(-c4ccc(F)c(O)c4)nc4sccn34)n2)S1(=O)=O.
What is the InChIKey of 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?
The InChIKey is QSCGIVORUBNPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O3S2/c1-27-8-2-9-28(34(27,31)32)10-7-24-20-23-6-5-16(25-20)19-18(26-21-29(19)11-12-33-21)14-3-4-15(22)17(30)13-14/h3-6,11-13,30H,2,7-10H2,1H3,(H,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 503.59 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146538886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).