2-[1-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

C22H17FN6OS — CID 55495516

IUPAC2-[1-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(C(C)Sc3ncnc4c3cnn4-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C22H17FN6OS/c1-13-3-5-15(6-4-13)21-28-27-20(30-21)14(2)31-22-18-11-26-29(19(18)24-12-25-22)17-9-7-16(23)8-10-17/h3-12,14H,1-2H3
InChIKeyLXHFABJVAHRCBG-UHFFFAOYSA-N
MW432.48 g/mol
LogP5.17
Rot. Bonds5

About 2-[1-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

2-[1-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 55495516) has the molecular formula C22H17FN6OS and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[1-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID55495516
Molecular FormulaC22H17FN6OS
Molecular Weight432.48 g/mol
Exact Mass432.12
IUPAC Name2-[1-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(C(C)Sc3ncnc4c3cnn4-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C22H17FN6OS/c1-13-3-5-15(6-4-13)21-28-27-20(30-21)14(2)31-22-18-11-26-29(19(18)24-12-25-22)17-9-7-16(23)8-10-17/h3-12,14H,1-2H3
InChIKeyLXHFABJVAHRCBG-UHFFFAOYSA-N
XLogP5.17
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 55495516) is 2-[1-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(C(C)Sc3ncnc4c3cnn4-c3ccc(F)cc3)o2)cc1.
What is the InChIKey of 2-[1-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is LXHFABJVAHRCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6OS/c1-13-3-5-15(6-4-13)21-28-27-20(30-21)14(2)31-22-18-11-26-29(19(18)24-12-25-22)17-9-7-16(23)8-10-17/h3-12,14H,1-2H3.
What are the key properties of 2-[1-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[1-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 432.48 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 55495516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).