1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone

C23H22N6O2S — CID 10225609

About 1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone

1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (PubChem CID 10225609) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.

Molecular Properties

• Compound Name: 1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
• PubChem CID: 10225609
• Molecular Formula: C23H22N6O2S
• Molecular Weight: 446.54 g/mol
• Exact Mass: 446.15
• IUPAC Name: 1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
• SMILES: O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCC(O)(c2ccccn2)CC1
• InChI: InChI=1S/C23H22N6O2S/c30-21(28-12-9-23(31,10-13-28)18-8-4-5-11-24-18)19(16-6-2-1-3-7-16)29-15-25-20-17(22(29)32)14-26-27-20/h1-8,11,14-15,19,31H,9-10,12-13H2,(H,26,27)
• InChIKey: QWQVQVJUCYWRPB-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.54
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
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 1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?

The IUPAC name of 1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (CID 10225609) is 1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.

What is the SMILES notation for 1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?

The canonical SMILES for 1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCC(O)(c2ccccn2)CC1.

What is the InChIKey of 1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?

The InChIKey is QWQVQVJUCYWRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c30-21(28-12-9-23(31,10-13-28)18-8-4-5-11-24-18)19(16-6-2-1-3-7-16)29-15-25-20-17(22(29)32)14-26-27-20/h1-8,11,14-15,19,31H,9-10,12-13H2,(H,26,27).

What are the key properties of 1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?

1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone has a molecular weight of 446.54 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is sourced from PubChem (CID 10225609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).