3-(benzenesulfonyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyrrolidin-3-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

C₁₃₂H₁₄₅F₂N₂₉O₁₂S₅ — CID 157466305

About 3-(benzenesulfonyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyrrolidin-3-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

3-(benzenesulfonyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyrrolidin-3-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 157466305) has the molecular formula C₁₃₂H₁₄₅F₂N₂₉O₁₂S₅ and a molecular weight of 2528.13 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyrrolidin-3-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 3-(benzenesulfonyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyrrolidin-3-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 157466305
• Molecular Formula: C₁₃₂H₁₄₅F₂N₂₉O₁₂S₅
• Molecular Weight: 2528.13 g/mol
• Exact Mass: 2526.02
• IUPAC Name: 3-(benzenesulfonyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyrrolidin-3-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)(=O)c3ccccc3)n(Cc3ccc(-n4cccn4)cc3)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Sc3ccc(F)cc3)n(Cc3ccc(-n4cccn4)cc3)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Sc3ccccc3)n(CC3CCN(C(C)C)CC3)nc21.CN1CCC(n2c(=O)n(C)c(=O)c3c(Sc4ccc(F)cc4)n(Cc4ccc(-n5ccnc5)cc4)nc32)C1.Cn1c(=O)c2c(Sc3ccccc3)n(Cc3ccc(C4CCNC4)cc3)nc2n(CC(C)(C)C)c1=O
• InChI: InChI=1S/C28H33N5O2S.C27H26FN7O2S.C26H25FN6O2S.C26H26N6O4S.C25H35N5O2S/c1-28(2,3)18-32-24-23(25(34)31(4)27(32)35)26(36-22-8-6-5-7-9-22)33(30-24)17-19-10-12-20(13-11-19)21-14-15-29-16-21;1-31-13-11-21(16-31)35-24-23(25(36)32(2)27(35)37)26(38-22-9-5-19(28)6-10-22)34(30-24)15-18-3-7-20(8-4-18)33-14-12-29-17-33;1-17(2)15-31-23-22(24(34)30(3)26(31)35)25(36-21-11-7-19(27)8-12-21)33(29-23)16-18-5-9-20(10-6-18)32-14-4-13-28-32;1-18(2)16-30-23-22(24(33)29(3)26(30)34)25(37(35,36)21-8-5-4-6-9-21)32(28-23)17-19-10-12-20(13-11-19)31-15-7-14-27-31;1-17(2)15-29-22-21(23(31)27(5)25(29)32)24(33-20-9-7-6-8-10-20)30(26-22)16-19-11-13-28(14-12-19)18(3)4/h5-13,21,29H,14-18H2,1-4H3;3-10,12,14,17,21H,11,13,15-16H2,1-2H3;4-14,17H,15-16H2,1-3H3;4-15,18H,16-17H2,1-3H3;6-10,17-19H,11-16H2,1-5H3
• InChIKey: BUNFRKOUXQXKSI-UHFFFAOYSA-N
• XLogP: 18.04
• TPSA: 415.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 45
• Rotatable Bonds: 33
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2528.13
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyrrolidin-3-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

The IUPAC name of 3-(benzenesulfonyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyrrolidin-3-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 157466305) is 3-(benzenesulfonyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyrrolidin-3-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.

What is the SMILES notation for 3-(benzenesulfonyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyrrolidin-3-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

The canonical SMILES for 3-(benzenesulfonyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyrrolidin-3-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)(=O)c3ccccc3)n(Cc3ccc(-n4cccn4)cc3)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Sc3ccc(F)cc3)n(Cc3ccc(-n4cccn4)cc3)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Sc3ccccc3)n(CC3CCN(C(C)C)CC3)nc21.CN1CCC(n2c(=O)n(C)c(=O)c3c(Sc4ccc(F)cc4)n(Cc4ccc(-n5ccnc5)cc4)nc32)C1.Cn1c(=O)c2c(Sc3ccccc3)n(Cc3ccc(C4CCNC4)cc3)nc2n(CC(C)(C)C)c1=O.

What is the InChIKey of 3-(benzenesulfonyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyrrolidin-3-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

The InChIKey is BUNFRKOUXQXKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S.C27H26FN7O2S.C26H25FN6O2S.C26H26N6O4S.C25H35N5O2S/c1-28(2,3)18-32-24-23(25(34)31(4)27(32)35)26(36-22-8-6-5-7-9-22)33(30-24)17-19-10-12-20(13-11-19)21-14-15-29-16-21;1-31-13-11-21(16-31)35-24-23(25(36)32(2)27(35)37)26(38-22-9-5-19(28)6-10-22)34(30-24)15-18-3-7-20(8-4-18)33-14-12-29-17-33;1-17(2)15-31-23-22(24(34)30(3)26(31)35)25(36-21-11-7-19(27)8-12-21)33(29-23)16-18-5-9-20(10-6-18)32-14-4-13-28-32;1-18(2)16-30-23-22(24(33)29(3)26(30)34)25(37(35,36)21-8-5-4-6-9-21)32(28-23)17-19-10-12-20(13-11-19)31-15-7-14-27-31;1-17(2)15-29-22-21(23(31)27(5)25(29)32)24(33-20-9-7-6-8-10-20)30(26-22)16-19-11-13-28(14-12-19)18(3)4/h5-13,21,29H,14-18H2,1-4H3;3-10,12,14,17,21H,11,13,15-16H2,1-2H3;4-14,17H,15-16H2,1-3H3;4-15,18H,16-17H2,1-3H3;6-10,17-19H,11-16H2,1-5H3.

What are the key properties of 3-(benzenesulfonyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyrrolidin-3-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

3-(benzenesulfonyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyrrolidin-3-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 2528.13 g/mol, XLogP of 18.04, 33 rotatable bonds, 1 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyrrolidin-3-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione;3-(4-fluorophenyl)sulfanyl-5-methyl-7-(2-methylpropyl)-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-methyl-7-(2-methylpropyl)-3-phenylsulfanyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 157466305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157466305 — identifiers, structure, computed properties (public domain)

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