4-[2-[3-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine

C22H22N4O2S — CID 5329448

IUPAC4-[2-[3-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine
SMILESc1cc(OCCN2CCOCC2)cc(-c2cnc3c(-c4ccsc4)cnn3c2)c1
InChIInChI=1S/C22H22N4O2S/c1-2-17(12-20(3-1)28-10-7-25-5-8-27-9-6-25)19-13-23-22-21(14-24-26(22)15-19)18-4-11-29-16-18/h1-4,11-16H,5-10H2
InChIKeyRIWXRSABMFAFHZ-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.84
Rot. Bonds6

About 4-[2-[3-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine

4-[2-[3-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine (PubChem CID 5329448) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[2-[3-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[3-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine
PubChem CID5329448
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name4-[2-[3-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine
SMILESc1cc(OCCN2CCOCC2)cc(-c2cnc3c(-c4ccsc4)cnn3c2)c1
InChIInChI=1S/C22H22N4O2S/c1-2-17(12-20(3-1)28-10-7-25-5-8-27-9-6-25)19-13-23-22-21(14-24-26(22)15-19)18-4-11-29-16-18/h1-4,11-16H,5-10H2
InChIKeyRIWXRSABMFAFHZ-UHFFFAOYSA-N
XLogP3.84
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine?
The IUPAC name of 4-[2-[3-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine (CID 5329448) is 4-[2-[3-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine.
What is the SMILES notation for 4-[2-[3-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine?
The canonical SMILES for 4-[2-[3-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine is c1cc(OCCN2CCOCC2)cc(-c2cnc3c(-c4ccsc4)cnn3c2)c1.
What is the InChIKey of 4-[2-[3-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine?
The InChIKey is RIWXRSABMFAFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-2-17(12-20(3-1)28-10-7-25-5-8-27-9-6-25)19-13-23-22-21(14-24-26(22)15-19)18-4-11-29-16-18/h1-4,11-16H,5-10H2.
What are the key properties of 4-[2-[3-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine?
4-[2-[3-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine has a molecular weight of 406.51 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine is sourced from PubChem (CID 5329448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).