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

C22H21FN8O2 — CID 58735196

IUPAC5-[4-[1-(2-fluoro-4-isocyanophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILES[C-]#[N+]c1ccc(-n2ncc3c(OC4CCN(c5nc(C(C)C)no5)CC4)ncnc32)c(F)c1
InChIInChI=1S/C22H21FN8O2/c1-13(2)19-28-22(33-29-19)30-8-6-15(7-9-30)32-21-16-11-27-31(20(16)25-12-26-21)18-5-4-14(24-3)10-17(18)23/h4-5,10-13,15H,6-9H2,1-2H3
InChIKeyKJZNDFIEJFGWEI-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.06
Rot. Bonds5

About 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

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 (PubChem CID 58735196) has the molecular formula C22H21FN8O2 and a molecular weight of 448.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[4-[1-(2-fluoro-4-isocyanophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID58735196
Molecular FormulaC22H21FN8O2
Molecular Weight448.46 g/mol
Exact Mass448.18
IUPAC Name5-[4-[1-(2-fluoro-4-isocyanophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILES[C-]#[N+]c1ccc(-n2ncc3c(OC4CCN(c5nc(C(C)C)no5)CC4)ncnc32)c(F)c1
InChIInChI=1S/C22H21FN8O2/c1-13(2)19-28-22(33-29-19)30-8-6-15(7-9-30)32-21-16-11-27-31(20(16)25-12-26-21)18-5-4-14(24-3)10-17(18)23/h4-5,10-13,15H,6-9H2,1-2H3
InChIKeyKJZNDFIEJFGWEI-UHFFFAOYSA-N
XLogP4.06
TPSA99.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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
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-[3-(2-fluoro-4-isocyanophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 58735213
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-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 59856806
propan-2-yl 4-[1-(2-fluoro-4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57496329
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
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
4-[[3-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]methyl]-3-propan-2-yl-5H-1,2,4-oxadiazole
CID 69007974
1-(4-fluoro-6-methoxy-3-pyridinyl)-4-piperidin-4-yloxypyrazolo[5,4-d]pyrimidine
CID 141280007
3-fluoro-4-(4-piperidin-4-yloxypyrazolo[5,4-d]pyrimidin-1-yl)benzenesulfonamide
CID 141106636

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(-n2ncc3c(OC4CCN(c5nc(C(C)C)no5)CC4)ncnc32)c(F)c1.
What is the InChIKey of 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?
The InChIKey is KJZNDFIEJFGWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O2/c1-13(2)19-28-22(33-29-19)30-8-6-15(7-9-30)32-21-16-11-27-31(20(16)25-12-26-21)18-5-4-14(24-3)10-17(18)23/h4-5,10-13,15H,6-9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 448.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58735196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).