1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione

C98H98N24O3S4 — CID 90783706

About 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione

1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione (PubChem CID 90783706) has the molecular formula C98H98N24O3S4 and a molecular weight of 1788.29 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;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione.

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;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione
• PubChem CID: 90783706
• Molecular Formula: C98H98N24O3S4
• Molecular Weight: 1788.29 g/mol
• Exact Mass: 1786.71
• IUPAC Name: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione
• SMILES: C=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCN(c2ccc(OC)cc2)CC1.C=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCN(c2ccccc2)CC1.C=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCN(c2ccccn2)CC1.CC(=O)C1(c2ccccc2)CCN(C(=O)C(c2ccccc2)n2cnc3[nH]ncc3c2=S)CC1
• InChI: InChI=1S/C26H25N5O2S.C25H26N6OS.C24H24N6S.C23H23N7S/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;1-18(29-12-14-30(15-13-29)20-8-10-21(32-2)11-9-20)23(19-6-4-3-5-7-19)31-17-26-24-22(25(31)33)16-27-28-24;1-18(28-12-14-29(15-13-28)20-10-6-3-7-11-20)22(19-8-4-2-5-9-19)30-17-25-23-21(24(30)31)16-26-27-23;1-17(28-11-13-29(14-12-28)20-9-5-6-10-24-20)21(18-7-3-2-4-8-18)30-16-25-22-19(23(30)31)15-26-27-22/h2-11,16-17,22H,12-15H2,1H3,(H,28,29);3-11,16-17,23H,1,12-15H2,2H3,(H,27,28);2-11,16-17,22H,1,12-15H2,(H,26,27);2-10,15-16,21H,1,11-14H2,(H,26,27)
• InChIKey: ILWPCMMQAUDERR-UHFFFAOYSA-N
• XLogP: 16.87
• TPSA: 264.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1788.29
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione?

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;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione (CID 90783706) is 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione.

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;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione?

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;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione is C=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCN(c2ccc(OC)cc2)CC1.C=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCN(c2ccccc2)CC1.C=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCN(c2ccccn2)CC1.CC(=O)C1(c2ccccc2)CCN(C(=O)C(c2ccccc2)n2cnc3[nH]ncc3c2=S)CC1.

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;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione?

The InChIKey is ILWPCMMQAUDERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S.C25H26N6OS.C24H24N6S.C23H23N7S/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;1-18(29-12-14-30(15-13-29)20-8-10-21(32-2)11-9-20)23(19-6-4-3-5-7-19)31-17-26-24-22(25(31)33)16-27-28-24;1-18(28-12-14-29(15-13-28)20-10-6-3-7-11-20)22(19-8-4-2-5-9-19)30-17-25-23-21(24(30)31)16-26-27-23;1-17(28-11-13-29(14-12-28)20-9-5-6-10-24-20)21(18-7-3-2-4-8-18)30-16-25-22-19(23(30)31)15-26-27-22/h2-11,16-17,22H,12-15H2,1H3,(H,28,29);3-11,16-17,23H,1,12-15H2,2H3,(H,27,28);2-11,16-17,22H,1,12-15H2,(H,26,27);2-10,15-16,21H,1,11-14H2,(H,26,27).

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;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione?

1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione has a molecular weight of 1788.29 g/mol, XLogP of 16.87, 21 rotatable bonds, 4 hydrogen bond donors, and 26 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;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione;5-[1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enyl]-1H-pyrazolo[5,4-d]pyrimidine-4-thione is sourced from PubChem (CID 90783706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).