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

C26H27N5O2S — CID 142117600

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

1-[4-(1-hydroxyethyl)-4-phenylpiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (PubChem CID 142117600) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-[4-(1-hydroxyethyl)-4-phenylpiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(1-hydroxyethyl)-4-phenylpiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
• PubChem CID: 142117600
• Molecular Formula: C26H27N5O2S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.19
• IUPAC Name: 1-[4-(1-hydroxyethyl)-4-phenylpiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
• SMILES: CC(O)C1(c2ccccc2)CCN(C(=O)C(c2ccccc2)n2cnc3[nH]ncc3c2=S)CC1
• InChI: InChI=1S/C26H27N5O2S/c1-18(32)26(20-10-6-3-7-11-20)12-14-30(15-13-26)24(33)22(19-8-4-2-5-9-19)31-17-27-23-21(25(31)34)16-28-29-23/h2-11,16-18,22,32H,12-15H2,1H3,(H,28,29)
• InChIKey: KVROTNQPGCCYEN-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-(1-hydroxyethyl)-4-phenylpiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (CID 142117600) is 1-[4-(1-hydroxyethyl)-4-phenylpiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.

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

The canonical SMILES for 1-[4-(1-hydroxyethyl)-4-phenylpiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is CC(O)C1(c2ccccc2)CCN(C(=O)C(c2ccccc2)n2cnc3[nH]ncc3c2=S)CC1.

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

The InChIKey is KVROTNQPGCCYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-18(32)26(20-10-6-3-7-11-20)12-14-30(15-13-26)24(33)22(19-8-4-2-5-9-19)31-17-27-23-21(25(31)34)16-28-29-23/h2-11,16-18,22,32H,12-15H2,1H3,(H,28,29).

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

1-[4-(1-hydroxyethyl)-4-phenylpiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone has a molecular weight of 473.60 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1-hydroxyethyl)-4-phenylpiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is sourced from PubChem (CID 142117600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).