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

C36H32N10O4S2 — CID 161449411

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

1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid (PubChem CID 161449411) has the molecular formula C36H32N10O4S2 and a molecular weight of 732.85 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;2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid.

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;2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid
• PubChem CID: 161449411
• Molecular Formula: C36H32N10O4S2
• Molecular Weight: 732.85 g/mol
• Exact Mass: 732.20
• 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;2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid
• SMILES: O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCC(O)(c2ccccn2)CC1.O=C(O)C(c1ccccc1)n1cnc2[nH]ncc2c1=S
• InChI: InChI=1S/C23H22N6O2S.C13H10N4O2S/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;18-13(19)10(8-4-2-1-3-5-8)17-7-14-11-9(12(17)20)6-15-16-11/h1-8,11,14-15,19,31H,9-10,12-13H2,(H,26,27);1-7,10H,(H,15,16)(H,18,19)
• InChIKey: WAIFOAMTBGTDBP-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 183.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.85
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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;2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid?

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;2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid (CID 161449411) is 1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid.

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;2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid?

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;2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid is O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCC(O)(c2ccccn2)CC1.O=C(O)C(c1ccccc1)n1cnc2[nH]ncc2c1=S.

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;2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid?

The InChIKey is WAIFOAMTBGTDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S.C13H10N4O2S/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;18-13(19)10(8-4-2-1-3-5-8)17-7-14-11-9(12(17)20)6-15-16-11/h1-8,11,14-15,19,31H,9-10,12-13H2,(H,26,27);1-7,10H,(H,15,16)(H,18,19).

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;2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid?

1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid has a molecular weight of 732.85 g/mol, XLogP of 5.15, 7 rotatable bonds, 4 hydrogen bond donors, and 12 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;2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 161449411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).