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

C20H23N5OS — CID 59894333

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

1-(4,4-dimethylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (PubChem CID 59894333) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 1-(4,4-dimethylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.

Molecular Properties

• Compound Name: 1-(4,4-dimethylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
• PubChem CID: 59894333
• Molecular Formula: C20H23N5OS
• Molecular Weight: 381.51 g/mol
• Exact Mass: 381.16
• IUPAC Name: 1-(4,4-dimethylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
• SMILES: CC1(C)CCN(C(=O)C(c2ccccc2)n2cnc3[nH]ncc3c2=S)CC1
• InChI: InChI=1S/C20H23N5OS/c1-20(2)8-10-24(11-9-20)18(26)16(14-6-4-3-5-7-14)25-13-21-17-15(19(25)27)12-22-23-17/h3-7,12-13,16H,8-11H2,1-2H3,(H,22,23)
• InChIKey: FGLMRXPXTCTNAZ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.51
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?

The IUPAC name of 1-(4,4-dimethylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (CID 59894333) is 1-(4,4-dimethylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.

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

The canonical SMILES for 1-(4,4-dimethylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is CC1(C)CCN(C(=O)C(c2ccccc2)n2cnc3[nH]ncc3c2=S)CC1.

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

The InChIKey is FGLMRXPXTCTNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-20(2)8-10-24(11-9-20)18(26)16(14-6-4-3-5-7-14)25-13-21-17-15(19(25)27)12-22-23-17/h3-7,12-13,16H,8-11H2,1-2H3,(H,22,23).

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

1-(4,4-dimethylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone has a molecular weight of 381.51 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,4-dimethylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is sourced from PubChem (CID 59894333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).