3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-3-(4-hydroxyphenyl)sulfanyl-5-methyl-2-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-7-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;bis(5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(4-pyrimidin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione)

C142H151FN28O12S5 — CID 158578925

About 3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-3-(4-hydroxyphenyl)sulfanyl-5-methyl-2-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-7-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;bis(5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(4-pyrimidin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione)

3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-3-(4-hydroxyphenyl)sulfanyl-5-methyl-2-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-7-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;bis(5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(4-pyrimidin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione) (PubChem CID 158578925) has the molecular formula C142H151FN28O12S5 and a molecular weight of 2621.29 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-3-(4-hydroxyphenyl)sulfanyl-5-methyl-2-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-7-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;bis(5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(4-pyrimidin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione).

Molecular Properties

• Compound Name: 3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-3-(4-hydroxyphenyl)sulfanyl-5-methyl-2-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-7-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;bis(5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(4-pyrimidin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione)
• PubChem CID: 158578925
• Molecular Formula: C142H151FN28O12S5
• Molecular Weight: 2621.29 g/mol
• Exact Mass: 2619.07
• IUPAC Name: 3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-3-(4-hydroxyphenyl)sulfanyl-5-methyl-2-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-7-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;bis(5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(4-pyrimidin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione)
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)c3ccccc3)n(Cc3ccc(-c4ccccn4)cc3)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Sc3ccccc3)n(Cc3ccc(-c4ncccn4)cc3)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Sc3ccccc3)n(Cc3ccc(-c4ncccn4)cc3)nc21.CN1CCCC1Cn1c(=O)n(C)c(=O)c2c(Sc3ccc(F)cc3)n(Cc3ccc(C4CCCCN4C)cc3)nc21.CN1CCCC1c1ccc(Cn2nc3c(c2Sc2ccc(O)cc2)c(=O)n(C)c(=O)n3CC(C)(C)C)cc1
• InChI: InChI=1S/C31H37FN6O2S.C29H35N5O3S.C28H27N5O3S.2C27H26N6O2S/c1-34-18-6-7-24(34)20-37-28-27(29(39)36(3)31(37)40)30(41-25-15-13-23(32)14-16-25)38(33-28)19-21-9-11-22(12-10-21)26-8-4-5-17-35(26)2;1-29(2,3)18-33-25-24(26(36)32(5)28(33)37)27(38-22-14-12-21(35)13-15-22)34(30-25)17-19-8-10-20(11-9-19)23-7-6-16-31(23)4;1-19(2)17-32-25-24(26(34)31(3)28(32)35)27(37(36)22-9-5-4-6-10-22)33(30-25)18-20-12-14-21(15-13-20)23-11-7-8-16-29-23;2*1-18(2)16-32-24-22(25(34)31(3)27(32)35)26(36-21-8-5-4-6-9-21)33(30-24)17-19-10-12-20(13-11-19)23-28-14-7-15-29-23/h9-16,24,26H,4-8,17-20H2,1-3H3;8-15,23,35H,6-7,16-18H2,1-5H3;4-16,19H,17-18H2,1-3H3;2*4-15,18H,16-17H2,1-3H3
• InChIKey: HSZVUXKEVIBGAY-UHFFFAOYSA-N
• XLogP: 21.35
• TPSA: 420.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 44
• Rotatable Bonds: 34
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2621.29
LogP ≤ 5	21.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-3-(4-hydroxyphenyl)sulfanyl-5-methyl-2-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-7-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;bis(5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(4-pyrimidin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione)?

The IUPAC name of 3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-3-(4-hydroxyphenyl)sulfanyl-5-methyl-2-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-7-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;bis(5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(4-pyrimidin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione) (CID 158578925) is 3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-3-(4-hydroxyphenyl)sulfanyl-5-methyl-2-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-7-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;bis(5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(4-pyrimidin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione).

What is the SMILES notation for 3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-3-(4-hydroxyphenyl)sulfanyl-5-methyl-2-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-7-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;bis(5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(4-pyrimidin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione)?

The canonical SMILES for 3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-3-(4-hydroxyphenyl)sulfanyl-5-methyl-2-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-7-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;bis(5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(4-pyrimidin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione) is CC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)c3ccccc3)n(Cc3ccc(-c4ccccn4)cc3)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Sc3ccccc3)n(Cc3ccc(-c4ncccn4)cc3)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Sc3ccccc3)n(Cc3ccc(-c4ncccn4)cc3)nc21.CN1CCCC1Cn1c(=O)n(C)c(=O)c2c(Sc3ccc(F)cc3)n(Cc3ccc(C4CCCCN4C)cc3)nc21.CN1CCCC1c1ccc(Cn2nc3c(c2Sc2ccc(O)cc2)c(=O)n(C)c(=O)n3CC(C)(C)C)cc1.

What is the InChIKey of 3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-3-(4-hydroxyphenyl)sulfanyl-5-methyl-2-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-7-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;bis(5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(4-pyrimidin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione)?

The InChIKey is HSZVUXKEVIBGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O2S.C29H35N5O3S.C28H27N5O3S.2C27H26N6O2S/c1-34-18-6-7-24(34)20-37-28-27(29(39)36(3)31(37)40)30(41-25-15-13-23(32)14-16-25)38(33-28)19-21-9-11-22(12-10-21)26-8-4-5-17-35(26)2;1-29(2,3)18-33-25-24(26(36)32(5)28(33)37)27(38-22-14-12-21(35)13-15-22)34(30-25)17-19-8-10-20(11-9-19)23-7-6-16-31(23)4;1-19(2)17-32-25-24(26(34)31(3)28(32)35)27(37(36)22-9-5-4-6-10-22)33(30-25)18-20-12-14-21(15-13-20)23-11-7-8-16-29-23;2*1-18(2)16-32-24-22(25(34)31(3)27(32)35)26(36-21-8-5-4-6-9-21)33(30-24)17-19-10-12-20(13-11-19)23-28-14-7-15-29-23/h9-16,24,26H,4-8,17-20H2,1-3H3;8-15,23,35H,6-7,16-18H2,1-5H3;4-16,19H,17-18H2,1-3H3;2*4-15,18H,16-17H2,1-3H3.

What are the key properties of 3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-3-(4-hydroxyphenyl)sulfanyl-5-methyl-2-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-7-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;bis(5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(4-pyrimidin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione)?

3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-3-(4-hydroxyphenyl)sulfanyl-5-methyl-2-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-7-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;bis(5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(4-pyrimidin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione) has a molecular weight of 2621.29 g/mol, XLogP of 21.35, 34 rotatable bonds, 1 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-3-(4-hydroxyphenyl)sulfanyl-5-methyl-2-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-7-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;bis(5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(4-pyrimidin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione) is sourced from PubChem (CID 158578925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).