5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one

C91H93N23O9S4 — CID 91298219

About 5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one

5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 91298219) has the molecular formula C91H93N23O9S4 and a molecular weight of 1781.16 g/mol. Its IUPAC name is 5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 91298219
• Molecular Formula: C91H93N23O9S4
• Molecular Weight: 1781.16 g/mol
• Exact Mass: 1779.64
• IUPAC Name: 5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCN(c2ccc(OC)cc2)CC1.C=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCN(c2ccccc2)CC1.CC1(O)CCN(C(=O)C(c2ccccc2)n2cnc3[nH][nH]c(=O)c3c2=S)CC1.O=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCC(O)(c2ccccn2)CC1
• InChI: InChI=1S/C25H26N6O2S.C24H24N6OS.C23H22N6O3S.C19H21N5O3S/c1-17(29-12-14-30(15-13-29)19-8-10-20(33-2)11-9-19)22(18-6-4-3-5-7-18)31-16-26-23-21(25(31)34)24(32)28-27-23;1-17(28-12-14-29(15-13-28)19-10-6-3-7-11-19)21(18-8-4-2-5-9-18)30-16-25-22-20(24(30)32)23(31)27-26-22;30-20-17-19(26-27-20)25-14-29(22(17)33)18(15-6-2-1-3-7-15)21(31)28-12-9-23(32,10-13-28)16-8-4-5-11-24-16;1-19(27)7-9-23(10-8-19)17(26)14(12-5-3-2-4-6-12)24-11-20-15-13(18(24)28)16(25)22-21-15/h3-11,16,22H,1,12-15H2,2H3,(H2,27,28,32);2-11,16,21H,1,12-15H2,(H2,26,27,31);1-8,11,14,18,32H,9-10,12-13H2,(H2,26,27,30);2-6,11,14,27H,7-10H2,1H3,(H2,21,22,25)
• InChIKey: PFYFZTOVEYIHIT-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 382.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1781.16
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	10
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 5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one (CID 91298219) is 5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one is C=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCN(c2ccc(OC)cc2)CC1.C=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCN(c2ccccc2)CC1.CC1(O)CCN(C(=O)C(c2ccccc2)n2cnc3[nH][nH]c(=O)c3c2=S)CC1.O=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCC(O)(c2ccccn2)CC1.

What is the InChIKey of 5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is PFYFZTOVEYIHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S.C24H24N6OS.C23H22N6O3S.C19H21N5O3S/c1-17(29-12-14-30(15-13-29)19-8-10-20(33-2)11-9-19)22(18-6-4-3-5-7-18)31-16-26-23-21(25(31)34)24(32)28-27-23;1-17(28-12-14-29(15-13-28)19-10-6-3-7-11-19)21(18-8-4-2-5-9-18)30-16-25-22-20(24(30)32)23(31)27-26-22;30-20-17-19(26-27-20)25-14-29(22(17)33)18(15-6-2-1-3-7-15)21(31)28-12-9-23(32,10-13-28)16-8-4-5-11-24-16;1-19(27)7-9-23(10-8-19)17(26)14(12-5-3-2-4-6-12)24-11-20-15-13(18(24)28)16(25)22-21-15/h3-11,16,22H,1,12-15H2,2H3,(H2,27,28,32);2-11,16,21H,1,12-15H2,(H2,26,27,31);1-8,11,14,18,32H,9-10,12-13H2,(H2,26,27,30);2-6,11,14,27H,7-10H2,1H3,(H2,21,22,25).

What are the key properties of 5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?

5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 1781.16 g/mol, XLogP of 11.45, 18 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylprop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;5-[1-phenyl-2-(4-phenylpiperazin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 91298219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).