1-(4-acetyl-4-phenylpiperidin-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

C39H35N9O4S2 — CID 158964303

About 1-(4-acetyl-4-phenylpiperidin-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-acetyl-4-phenylpiperidin-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 158964303) has the molecular formula C39H35N9O4S2 and a molecular weight of 757.90 g/mol. Its IUPAC name is 1-(4-acetyl-4-phenylpiperidin-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-acetyl-4-phenylpiperidin-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: 158964303
• Molecular Formula: C39H35N9O4S2
• Molecular Weight: 757.90 g/mol
• Exact Mass: 757.23
• IUPAC Name: 1-(4-acetyl-4-phenylpiperidin-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: CC(=O)C1(c2ccccc2)CCN(C(=O)C(c2ccccc2)n2cnc3[nH]ncc3c2=S)CC1.O=C(O)C(c1ccccc1)n1cnc2[nH]ncc2c1=S
• InChI: InChI=1S/C26H25N5O2S.C13H10N4O2S/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;18-13(19)10(8-4-2-1-3-5-8)17-7-14-11-9(12(17)20)6-15-16-11/h2-11,16-17,22H,12-15H2,1H3,(H,28,29);1-7,10H,(H,15,16)(H,18,19)
• InChIKey: JMZRDTPBBKGKBH-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 167.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.90
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-4-phenylpiperidin-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-acetyl-4-phenylpiperidin-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 158964303) is 1-(4-acetyl-4-phenylpiperidin-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-acetyl-4-phenylpiperidin-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-acetyl-4-phenylpiperidin-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 CC(=O)C1(c2ccccc2)CCN(C(=O)C(c2ccccc2)n2cnc3[nH]ncc3c2=S)CC1.O=C(O)C(c1ccccc1)n1cnc2[nH]ncc2c1=S.

What is the InChIKey of 1-(4-acetyl-4-phenylpiperidin-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 JMZRDTPBBKGKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S.C13H10N4O2S/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;18-13(19)10(8-4-2-1-3-5-8)17-7-14-11-9(12(17)20)6-15-16-11/h2-11,16-17,22H,12-15H2,1H3,(H,28,29);1-7,10H,(H,15,16)(H,18,19).

What are the key properties of 1-(4-acetyl-4-phenylpiperidin-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-acetyl-4-phenylpiperidin-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 757.90 g/mol, XLogP of 6.39, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetyl-4-phenylpiperidin-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 158964303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).