2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-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

C35H31N11O3S2 — CID 161217939

About 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-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

2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-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 161217939) has the molecular formula C35H31N11O3S2 and a molecular weight of 717.84 g/mol. Its IUPAC name is 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-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: 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-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: 161217939
• Molecular Formula: C35H31N11O3S2
• Molecular Weight: 717.84 g/mol
• Exact Mass: 717.21
• IUPAC Name: 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-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)N1CCN(c2ccccn2)CC1.O=C(O)C(c1ccccc1)n1cnc2[nH]ncc2c1=S
• InChI: InChI=1S/C22H21N7OS.C13H10N4O2S/c30-21(28-12-10-27(11-13-28)18-8-4-5-9-23-18)19(16-6-2-1-3-7-16)29-15-24-20-17(22(29)31)14-25-26-20;18-13(19)10(8-4-2-1-3-5-8)17-7-14-11-9(12(17)20)6-15-16-11/h1-9,14-15,19H,10-13H2,(H,25,26);1-7,10H,(H,15,16)(H,18,19)
• InChIKey: UXCUVMIQYWOUEH-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 166.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.84
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
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 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-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 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-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 161217939) is 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-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 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-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 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-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)N1CCN(c2ccccn2)CC1.O=C(O)C(c1ccccc1)n1cnc2[nH]ncc2c1=S.

What is the InChIKey of 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-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 UXCUVMIQYWOUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7OS.C13H10N4O2S/c30-21(28-12-10-27(11-13-28)18-8-4-5-9-23-18)19(16-6-2-1-3-7-16)29-15-24-20-17(22(29)31)14-25-26-20;18-13(19)10(8-4-2-1-3-5-8)17-7-14-11-9(12(17)20)6-15-16-11/h1-9,14-15,19H,10-13H2,(H,25,26);1-7,10H,(H,15,16)(H,18,19).

What are the key properties of 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-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?

2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-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 717.84 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-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 161217939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).