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

C23H25FN6O4S — CID 44514990

IUPAC5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(C2CCC(n3ncc4c(Oc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)n1
InChIInChI=1S/C23H25FN6O4S/c1-13(2)20-28-22(34-29-20)14-4-6-15(7-5-14)30-21-17(11-27-30)23(26-12-25-21)33-19-9-8-16(10-18(19)24)35(3,31)32/h8-15H,4-7H2,1-3H3
InChIKeyWRERGDNKOCVNQZ-UHFFFAOYSA-N
MW500.56 g/mol
LogP4.57
Rot. Bonds6

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

5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 44514990) has the molecular formula C23H25FN6O4S and a molecular weight of 500.56 g/mol. Its IUPAC name is 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID44514990
Molecular FormulaC23H25FN6O4S
Molecular Weight500.56 g/mol
Exact Mass500.16
IUPAC Name5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(C2CCC(n3ncc4c(Oc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)n1
InChIInChI=1S/C23H25FN6O4S/c1-13(2)20-28-22(34-29-20)14-4-6-15(7-5-14)30-21-17(11-27-30)23(26-12-25-21)33-19-9-8-16(10-18(19)24)35(3,31)32/h8-15H,4-7H2,1-3H3
InChIKeyWRERGDNKOCVNQZ-UHFFFAOYSA-N
XLogP4.57
TPSA125.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 44514990) is 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(C2CCC(n3ncc4c(Oc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)n1.
What is the InChIKey of 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is WRERGDNKOCVNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O4S/c1-13(2)20-28-22(34-29-20)14-4-6-15(7-5-14)30-21-17(11-27-30)23(26-12-25-21)33-19-9-8-16(10-18(19)24)35(3,31)32/h8-15H,4-7H2,1-3H3.
What are the key properties of 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 500.56 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 44514990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).