5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one

C23H22N6O3S — CID 10298363

About 5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one

5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 10298363) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 10298363
• Molecular Formula: C23H22N6O3S
• Molecular Weight: 462.54 g/mol
• Exact Mass: 462.15
• IUPAC Name: 5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one
• SMILES: O=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCC(O)(c2ccccn2)CC1
• InChI: InChI=1S/C23H22N6O3S/c30-20-17-19(26-27-20)25-14-29(22(17)33)18(15-6-2-1-3-7-15)21(31)28-12-9-23(32,10-13-28)16-8-4-5-11-24-16/h1-8,11,14,18,32H,9-10,12-13H2,(H2,26,27,30)
• InChIKey: BSGOOJPDXAQPFP-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 119.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.54
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one (CID 10298363) is 5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one is O=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCC(O)(c2ccccn2)CC1.

What is the InChIKey of 5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is BSGOOJPDXAQPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c30-20-17-19(26-27-20)25-14-29(22(17)33)18(15-6-2-1-3-7-15)21(31)28-12-9-23(32,10-13-28)16-8-4-5-11-24-16/h1-8,11,14,18,32H,9-10,12-13H2,(H2,26,27,30).

What are the key properties of 5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 462.54 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 10298363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).