1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[5,4-d]pyrimidine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide

C106H111N27O10S5 — CID 90798269

About 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[5,4-d]pyrimidine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide

1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[5,4-d]pyrimidine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide (PubChem CID 90798269) has the molecular formula C106H111N27O10S5 and a molecular weight of 2083.57 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[5,4-d]pyrimidine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide.

Molecular Properties

• Compound Name: 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[5,4-d]pyrimidine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide
• PubChem CID: 90798269
• Molecular Formula: C106H111N27O10S5
• Molecular Weight: 2083.57 g/mol
• Exact Mass: 2081.76
• IUPAC Name: 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[5,4-d]pyrimidine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide
• SMILES: C=C(O)C(c1ccccc1)n1cnc2[nH]ncc2c1=S.CON(C)C(=O)C(c1ccccc1)n1cnc2[nH]ncc2c1=S.O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCCCCC1.O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCCCCCC1.O=C(OC1CCCCC1)C(c1ccccc1)n1cnc2[nH]ncc2c1=O.O=C(OC1CCCCC1)C(c1ccccc1)n1cnc2[nH]ncc2c1=S
• InChI: InChI=1S/C20H23N5OS.C19H21N5OS.C19H20N4O3.C19H20N4O2S.C15H15N5O2S.C14H12N4OS/c26-19(24-11-7-2-1-3-8-12-24)17(15-9-5-4-6-10-15)25-14-21-18-16(20(25)27)13-22-23-18;25-18(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;24-18-15-11-21-22-17(15)20-12-23(18)16(13-7-3-1-4-8-13)19(25)26-14-9-5-2-6-10-14;24-19(25-14-9-5-2-6-10-14)16(13-7-3-1-4-8-13)23-12-20-17-15(18(23)26)11-21-22-17;1-19(22-2)14(21)12(10-6-4-3-5-7-10)20-9-16-13-11(15(20)23)8-17-18-13;1-9(19)12(10-5-3-2-4-6-10)18-8-15-13-11(14(18)20)7-16-17-13/h4-6,9-10,13-14,17H,1-3,7-8,11-12H2,(H,22,23);3-5,8-9,12-13,16H,1-2,6-7,10-11H2,(H,21,22);2*1,3-4,7-8,11-12,14,16H,2,5-6,9-10H2,(H,21,22);3-9,12H,1-2H3,(H,17,18);2-8,12,19H,1H2,(H,16,17)
• InChIKey: XMTGZRIQXVJXDR-UHFFFAOYSA-N
• XLogP: 19.14
• TPSA: 439.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2083.57
LogP ≤ 5	19.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[5,4-d]pyrimidine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide?

The IUPAC name of 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[5,4-d]pyrimidine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide (CID 90798269) is 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[5,4-d]pyrimidine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide.

What is the SMILES notation for 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[5,4-d]pyrimidine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide?

The canonical SMILES for 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[5,4-d]pyrimidine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide is C=C(O)C(c1ccccc1)n1cnc2[nH]ncc2c1=S.CON(C)C(=O)C(c1ccccc1)n1cnc2[nH]ncc2c1=S.O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCCCCC1.O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCCCCCC1.O=C(OC1CCCCC1)C(c1ccccc1)n1cnc2[nH]ncc2c1=O.O=C(OC1CCCCC1)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;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[5,4-d]pyrimidine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide?

The InChIKey is XMTGZRIQXVJXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS.C19H21N5OS.C19H20N4O3.C19H20N4O2S.C15H15N5O2S.C14H12N4OS/c26-19(24-11-7-2-1-3-8-12-24)17(15-9-5-4-6-10-15)25-14-21-18-16(20(25)27)13-22-23-18;25-18(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;24-18-15-11-21-22-17(15)20-12-23(18)16(13-7-3-1-4-8-13)19(25)26-14-9-5-2-6-10-14;24-19(25-14-9-5-2-6-10-14)16(13-7-3-1-4-8-13)23-12-20-17-15(18(23)26)11-21-22-17;1-19(22-2)14(21)12(10-6-4-3-5-7-10)20-9-16-13-11(15(20)23)8-17-18-13;1-9(19)12(10-5-3-2-4-6-10)18-8-15-13-11(14(18)20)7-16-17-13/h4-6,9-10,13-14,17H,1-3,7-8,11-12H2,(H,22,23);3-5,8-9,12-13,16H,1-2,6-7,10-11H2,(H,21,22);2*1,3-4,7-8,11-12,14,16H,2,5-6,9-10H2,(H,21,22);3-9,12H,1-2H3,(H,17,18);2-8,12,19H,1H2,(H,16,17).

What are the key properties of 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[5,4-d]pyrimidine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide?

1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[5,4-d]pyrimidine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide has a molecular weight of 2083.57 g/mol, XLogP of 19.14, 21 rotatable bonds, 7 hydrogen bond donors, and 33 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;1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;cyclohexyl 2-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)-2-phenylacetate;cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate;5-(2-hydroxy-1-phenylprop-2-enyl)-1H-pyrazolo[5,4-d]pyrimidine-4-thione;N-methoxy-N-methyl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 90798269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).