4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]morpholine

C21H19FN4O2S — CID 121241440

IUPAC4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]morpholine
SMILESCOc1c(N2CCOCC2)ccc(F)c1-c1[nH]nc2ncc(-c3ccsc3)cc12
InChIInChI=1S/C21H19FN4O2S/c1-27-20-17(26-5-7-28-8-6-26)3-2-16(22)18(20)19-15-10-14(13-4-9-29-12-13)11-23-21(15)25-24-19/h2-4,9-12H,5-8H2,1H3,(H,23,24,25)
InChIKeyDAGPSCBGKAVOOM-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.34
Rot. Bonds4

About 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]morpholine

4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]morpholine (PubChem CID 121241440) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]morpholine.

Molecular Properties

Compound Name4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]morpholine
PubChem CID121241440
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Name4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]morpholine
SMILESCOc1c(N2CCOCC2)ccc(F)c1-c1[nH]nc2ncc(-c3ccsc3)cc12
InChIInChI=1S/C21H19FN4O2S/c1-27-20-17(26-5-7-28-8-6-26)3-2-16(22)18(20)19-15-10-14(13-4-9-29-12-13)11-23-21(15)25-24-19/h2-4,9-12H,5-8H2,1H3,(H,23,24,25)
InChIKeyDAGPSCBGKAVOOM-UHFFFAOYSA-N
XLogP4.34
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]morpholine?
The IUPAC name of 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]morpholine (CID 121241440) is 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]morpholine.
What is the SMILES notation for 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]morpholine?
The canonical SMILES for 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]morpholine is COc1c(N2CCOCC2)ccc(F)c1-c1[nH]nc2ncc(-c3ccsc3)cc12.
What is the InChIKey of 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]morpholine?
The InChIKey is DAGPSCBGKAVOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-27-20-17(26-5-7-28-8-6-26)3-2-16(22)18(20)19-15-10-14(13-4-9-29-12-13)11-23-21(15)25-24-19/h2-4,9-12H,5-8H2,1H3,(H,23,24,25).
What are the key properties of 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]morpholine?
4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]morpholine has a molecular weight of 410.47 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]morpholine is sourced from PubChem (CID 121241440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).