[6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite

C13H12FN5O2S — CID 163250878

IUPAC[6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
SMILESCOc1ncnc(OC)c1-c1cn(SF)c2nc(N)ccc12
InChIInChI=1S/C13H12FN5O2S/c1-20-12-10(13(21-2)17-6-16-12)8-5-19(22-14)11-7(8)3-4-9(15)18-11/h3-6H,1-2H3,(H2,15,18)
InChIKeyBMDOOJWZJXDVRI-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.47
Rot. Bonds4

About [6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite

[6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite (PubChem CID 163250878) has the molecular formula C13H12FN5O2S and a molecular weight of 321.34 g/mol. Its IUPAC name is [6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
PubChem CID163250878
Molecular FormulaC13H12FN5O2S
Molecular Weight321.34 g/mol
Exact Mass321.07
IUPAC Name[6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
SMILESCOc1ncnc(OC)c1-c1cn(SF)c2nc(N)ccc12
InChIInChI=1S/C13H12FN5O2S/c1-20-12-10(13(21-2)17-6-16-12)8-5-19(22-14)11-7(8)3-4-9(15)18-11/h3-6H,1-2H3,(H2,15,18)
InChIKeyBMDOOJWZJXDVRI-UHFFFAOYSA-N
XLogP2.47
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[6-chloro-3-(5-fluoro-2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251086
[6-chloro-3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251877
[6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251900
[6-chloro-3-[2-methoxy-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251580
[6-chloro-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251710
[6-formamido-3-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251152
[6-chloro-3-(2-methoxy-4-methyl-3-pyridinyl)pyrazolo[5,4-b]pyridin-1-yl] thiohypofluorite
CID 163251171
1,3-dimethylpyrrolo[2,3-b]pyridin-6-amine
CID 88975377
4-amino-6-methoxypyrimidin-5-ol
CID 171035604
N-(4-aminophenyl)sulfanyl-5,6-dimethoxypyrimidin-4-amine
CID 118374959
5-(5-chloro-1-methylpyrrol-2-yl)-4,6-dimethoxypyrimidine
CID 175469643
4,6-dimethoxy-5-(4-propan-2-ylphenyl)pyrimidine
CID 139331961

Frequently Asked Questions

What is the IUPAC name of [6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The IUPAC name of [6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite (CID 163250878) is [6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite.
What is the SMILES notation for [6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The canonical SMILES for [6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite is COc1ncnc(OC)c1-c1cn(SF)c2nc(N)ccc12.
What is the InChIKey of [6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The InChIKey is BMDOOJWZJXDVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O2S/c1-20-12-10(13(21-2)17-6-16-12)8-5-19(22-14)11-7(8)3-4-9(15)18-11/h3-6H,1-2H3,(H2,15,18).
What are the key properties of [6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
[6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite has a molecular weight of 321.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite is sourced from PubChem (CID 163250878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).