6-[3-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H22FN7O3 — CID 166183082

About 6-[3-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[3-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 166183082) has the molecular formula C22H22FN7O3 and a molecular weight of 451.46 g/mol. Its IUPAC name is 6-[3-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[3-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 166183082
• Molecular Formula: C22H22FN7O3
• Molecular Weight: 451.46 g/mol
• Exact Mass: 451.18
• IUPAC Name: 6-[3-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: Cn1ncc2c(=O)[nH]c(CCC(=O)N3CCCC(c4nc(-c5cccc(F)c5)no4)C3)nc21
• InChI: InChI=1S/C22H22FN7O3/c1-29-20-16(11-24-29)21(32)26-17(25-20)7-8-18(31)30-9-3-5-14(12-30)22-27-19(28-33-22)13-4-2-6-15(23)10-13/h2,4,6,10-11,14H,3,5,7-9,12H2,1H3,(H,25,26,32)
• InChIKey: FSMZSTDQAFALSY-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 122.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.46
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[3-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 166183082) is 6-[3-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[3-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[3-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)[nH]c(CCC(=O)N3CCCC(c4nc(-c5cccc(F)c5)no4)C3)nc21.

What is the InChIKey of 6-[3-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is FSMZSTDQAFALSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3/c1-29-20-16(11-24-29)21(32)26-17(25-20)7-8-18(31)30-9-3-5-14(12-30)22-27-19(28-33-22)13-4-2-6-15(23)10-13/h2,4,6,10-11,14H,3,5,7-9,12H2,1H3,(H,25,26,32).

What are the key properties of 6-[3-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

6-[3-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 451.46 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 166183082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).