5-[4-[3-(3-fluoro-4-methylsulfonylphenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

C22H24FN7O4S — CID 86636110

IUPAC5-[4-[3-(3-fluoro-4-methylsulfonylphenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(n3nc(Oc4ccc(S(C)(=O)=O)c(F)c4)c4cncnc43)CC2)n1
InChIInChI=1S/C22H24FN7O4S/c1-13(2)19-26-22(34-28-19)29-8-6-14(7-9-29)30-20-16(11-24-12-25-20)21(27-30)33-15-4-5-18(17(23)10-15)35(3,31)32/h4-5,10-14H,6-9H2,1-3H3
InChIKeyBUHGKTSXSBNCTJ-UHFFFAOYSA-N
MW501.54 g/mol
LogP3.51
Rot. Bonds6

About 5-[4-[3-(3-fluoro-4-methylsulfonylphenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[4-[3-(3-fluoro-4-methylsulfonylphenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 86636110) has the molecular formula C22H24FN7O4S and a molecular weight of 501.54 g/mol. Its IUPAC name is 5-[4-[3-(3-fluoro-4-methylsulfonylphenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[3-(3-fluoro-4-methylsulfonylphenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID86636110
Molecular FormulaC22H24FN7O4S
Molecular Weight501.54 g/mol
Exact Mass501.16
IUPAC Name5-[4-[3-(3-fluoro-4-methylsulfonylphenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(n3nc(Oc4ccc(S(C)(=O)=O)c(F)c4)c4cncnc43)CC2)n1
InChIInChI=1S/C22H24FN7O4S/c1-13(2)19-26-22(34-28-19)29-8-6-14(7-9-29)30-20-16(11-24-12-25-20)21(27-30)33-15-4-5-18(17(23)10-15)35(3,31)32/h4-5,10-14H,6-9H2,1-3H3
InChIKeyBUHGKTSXSBNCTJ-UHFFFAOYSA-N
XLogP3.51
TPSA129.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-[4-[3-(3-fluoro-4-methylsulfonylphenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(3-fluoro-4-methylsulfonylphenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[3-(3-fluoro-4-methylsulfonylphenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 86636110) is 5-[4-[3-(3-fluoro-4-methylsulfonylphenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[3-(3-fluoro-4-methylsulfonylphenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[3-(3-fluoro-4-methylsulfonylphenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(N2CCC(n3nc(Oc4ccc(S(C)(=O)=O)c(F)c4)c4cncnc43)CC2)n1.
What is the InChIKey of 5-[4-[3-(3-fluoro-4-methylsulfonylphenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is BUHGKTSXSBNCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O4S/c1-13(2)19-26-22(34-28-19)29-8-6-14(7-9-29)30-20-16(11-24-12-25-20)21(27-30)33-15-4-5-18(17(23)10-15)35(3,31)32/h4-5,10-14H,6-9H2,1-3H3.
What are the key properties of 5-[4-[3-(3-fluoro-4-methylsulfonylphenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[4-[3-(3-fluoro-4-methylsulfonylphenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 501.54 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(3-fluoro-4-methylsulfonylphenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 86636110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).