1-(3-hydroxypiperidin-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

C31H29N9O4S2 — CID 158748805

About 1-(3-hydroxypiperidin-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-(3-hydroxypiperidin-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 158748805) has the molecular formula C31H29N9O4S2 and a molecular weight of 655.77 g/mol. Its IUPAC name is 1-(3-hydroxypiperidin-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-(3-hydroxypiperidin-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: 158748805
• Molecular Formula: C31H29N9O4S2
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.18
• IUPAC Name: 1-(3-hydroxypiperidin-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)N1CCCC(O)C1.O=C(O)C(c1ccccc1)n1cnc2[nH]ncc2c1=S
• InChI: InChI=1S/C18H19N5O2S.C13H10N4O2S/c24-13-7-4-8-22(10-13)17(25)15(12-5-2-1-3-6-12)23-11-19-16-14(18(23)26)9-20-21-16;18-13(19)10(8-4-2-1-3-5-8)17-7-14-11-9(12(17)20)6-15-16-11/h1-3,5-6,9,11,13,15,24H,4,7-8,10H2,(H,20,21);1-7,10H,(H,15,16)(H,18,19)
• InChIKey: INFAFDZIBYXHKL-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 170.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
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-(3-hydroxypiperidin-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-(3-hydroxypiperidin-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 158748805) is 1-(3-hydroxypiperidin-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-(3-hydroxypiperidin-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-(3-hydroxypiperidin-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)N1CCCC(O)C1.O=C(O)C(c1ccccc1)n1cnc2[nH]ncc2c1=S.

What is the InChIKey of 1-(3-hydroxypiperidin-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 INFAFDZIBYXHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S.C13H10N4O2S/c24-13-7-4-8-22(10-13)17(25)15(12-5-2-1-3-6-12)23-11-19-16-14(18(23)26)9-20-21-16;18-13(19)10(8-4-2-1-3-5-8)17-7-14-11-9(12(17)20)6-15-16-11/h1-3,5-6,9,11,13,15,24H,4,7-8,10H2,(H,20,21);1-7,10H,(H,15,16)(H,18,19).

What are the key properties of 1-(3-hydroxypiperidin-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-(3-hydroxypiperidin-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 655.77 g/mol, XLogP of 4.22, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxypiperidin-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 158748805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).