1-(azepan-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

C32H31N9O3S2 — CID 159706932

About 1-(azepan-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-(azepan-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 159706932) has the molecular formula C32H31N9O3S2 and a molecular weight of 653.79 g/mol. Its IUPAC name is 1-(azepan-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-(azepan-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: 159706932
• Molecular Formula: C32H31N9O3S2
• Molecular Weight: 653.79 g/mol
• Exact Mass: 653.20
• IUPAC Name: 1-(azepan-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)N1CCCCCC1.O=C(O)C(c1ccccc1)n1cnc2[nH]ncc2c1=S
• InChI: InChI=1S/C19H21N5OS.C13H10N4O2S/c25-18(23-10-6-1-2-7-11-23)16(14-8-4-3-5-9-14)24-13-20-17-15(19(24)26)12-21-22-17;18-13(19)10(8-4-2-1-3-5-8)17-7-14-11-9(12(17)20)6-15-16-11/h3-5,8-9,12-13,16H,1-2,6-7,10-11H2,(H,21,22);1-7,10H,(H,15,16)(H,18,19)
• InChIKey: MYIFUCKJOWEFGH-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 150.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.79
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-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-(azepan-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 159706932) is 1-(azepan-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-(azepan-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-(azepan-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)N1CCCCCC1.O=C(O)C(c1ccccc1)n1cnc2[nH]ncc2c1=S.

What is the InChIKey of 1-(azepan-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 MYIFUCKJOWEFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS.C13H10N4O2S/c25-18(23-10-6-1-2-7-11-23)16(14-8-4-3-5-9-14)24-13-20-17-15(19(24)26)12-21-22-17;18-13(19)10(8-4-2-1-3-5-8)17-7-14-11-9(12(17)20)6-15-16-11/h3-5,8-9,12-13,16H,1-2,6-7,10-11H2,(H,21,22);1-7,10H,(H,15,16)(H,18,19).

What are the key properties of 1-(azepan-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-(azepan-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 653.79 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azepan-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 159706932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).