5-[4-[1-(3,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

C21H21F2N7O2 — CID 141175540

IUPAC5-[4-[1-(3,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(Oc3ncnc4c3cnn4-c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C21H21F2N7O2/c1-12(2)18-27-21(32-28-18)29-7-5-14(6-8-29)31-20-15-10-26-30(19(15)24-11-25-20)13-3-4-16(22)17(23)9-13/h3-4,9-12,14H,5-8H2,1-2H3
InChIKeyQJPVJELSTHSCTP-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.65
Rot. Bonds5

About 5-[4-[1-(3,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[4-[1-(3,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 141175540) has the molecular formula C21H21F2N7O2 and a molecular weight of 441.44 g/mol. Its IUPAC name is 5-[4-[1-(3,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[1-(3,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID141175540
Molecular FormulaC21H21F2N7O2
Molecular Weight441.44 g/mol
Exact Mass441.17
IUPAC Name5-[4-[1-(3,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(Oc3ncnc4c3cnn4-c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C21H21F2N7O2/c1-12(2)18-27-21(32-28-18)29-7-5-14(6-8-29)31-20-15-10-26-30(19(15)24-11-25-20)13-3-4-16(22)17(23)9-13/h3-4,9-12,14H,5-8H2,1-2H3
InChIKeyQJPVJELSTHSCTP-UHFFFAOYSA-N
XLogP3.65
TPSA94.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[4-[1-(2-fluoro-4-isocyanophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 58735196
4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile
CID 11408263
5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 58735252
5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 59856806
1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine
CID 74975100
5-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 140516723
5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 24897667
5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 57414095
4-[5-methyl-4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrrolo[3,2-d]pyrimidin-7-yl]aniline
CID 57414986
9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane
CID 53233404
3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole
CID 88926523
1-[1-[6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]-2,3-dihydroindol-5-yl]piperidin-2-one
CID 162675059

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(3,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[1-(3,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 141175540) is 5-[4-[1-(3,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[1-(3,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[1-(3,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(N2CCC(Oc3ncnc4c3cnn4-c3ccc(F)c(F)c3)CC2)n1.
What is the InChIKey of 5-[4-[1-(3,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is QJPVJELSTHSCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O2/c1-12(2)18-27-21(32-28-18)29-7-5-14(6-8-29)31-20-15-10-26-30(19(15)24-11-25-20)13-3-4-16(22)17(23)9-13/h3-4,9-12,14H,5-8H2,1-2H3.
What are the key properties of 5-[4-[1-(3,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[4-[1-(3,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 441.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(3,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 141175540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).