3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-cyclopentyl-5-methyl-2-[(6-methyl-3-pyridinyl)methyl]-3-phenylsulfanylpyrazolo[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;5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-(2-methylpropyl)-3-phenylsulfanylpyrazolo[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

C129H141FN26O12S6 — CID 160703607

About 3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-cyclopentyl-5-methyl-2-[(6-methyl-3-pyridinyl)methyl]-3-phenylsulfanylpyrazolo[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;5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-(2-methylpropyl)-3-phenylsulfanylpyrazolo[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-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-cyclopentyl-5-methyl-2-[(6-methyl-3-pyridinyl)methyl]-3-phenylsulfanylpyrazolo[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;5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-(2-methylpropyl)-3-phenylsulfanylpyrazolo[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 160703607) has the molecular formula C129H141FN26O12S6 and a molecular weight of 2459.12 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-cyclopentyl-5-methyl-2-[(6-methyl-3-pyridinyl)methyl]-3-phenylsulfanylpyrazolo[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;5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-(2-methylpropyl)-3-phenylsulfanylpyrazolo[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-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-cyclopentyl-5-methyl-2-[(6-methyl-3-pyridinyl)methyl]-3-phenylsulfanylpyrazolo[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;5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-(2-methylpropyl)-3-phenylsulfanylpyrazolo[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: 160703607
• Molecular Formula: C129H141FN26O12S6
• Molecular Weight: 2459.12 g/mol
• Exact Mass: 2456.95
• IUPAC Name: 3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-cyclopentyl-5-methyl-2-[(6-methyl-3-pyridinyl)methyl]-3-phenylsulfanylpyrazolo[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;5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-(2-methylpropyl)-3-phenylsulfanylpyrazolo[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: C=S(C)(=O)c1ccc(Cn2nc3c(c2Sc2ccccc2)c(=O)n(C)c(=O)n3CC(C)C)cc1.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(CC3CCN(C(C)C)CC3)nc21.CN1CCC(n2c(=O)n(C)c(=O)c3c(Sc4ccc(F)cc4)n(Cc4ccc(-n5ccnc5)cc4)nc32)C1.Cc1ccc(Cn2nc3c(c2Sc2ccccc2)c(=O)n(C)c(=O)n3C2CCCC2)cn1
• InChI: InChI=1S/C28H27N5O3S.C27H26FN7O2S.C25H35N5O2S.C25H28N4O3S2.C24H25N5O2S/c1-19(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;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)15-29-22-21(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;1-17(2)15-28-22-21(23(30)27(3)25(28)31)24(33-19-9-7-6-8-10-19)29(26-22)16-18-11-13-20(14-12-18)34(4,5)32;1-16-12-13-17(14-25-16)15-28-23(32-19-10-4-3-5-11-19)20-21(26-28)29(18-8-6-7-9-18)24(31)27(2)22(20)30/h4-16,19H,17-18H2,1-3H3;3-10,12,14,17,21H,11,13,15-16H2,1-2H3;6-10,17-19H,11-16H2,1-5H3;6-14,17H,4,15-16H2,1-3,5H3;3-5,10-14,18H,6-9,15H2,1-2H3
• InChIKey: RQXXSICRJKGIMJ-UHFFFAOYSA-N
• XLogP: 18.32
• TPSA: 393.32 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 32
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2459.12
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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-cyclopentyl-5-methyl-2-[(6-methyl-3-pyridinyl)methyl]-3-phenylsulfanylpyrazolo[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;5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-(2-methylpropyl)-3-phenylsulfanylpyrazolo[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-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-cyclopentyl-5-methyl-2-[(6-methyl-3-pyridinyl)methyl]-3-phenylsulfanylpyrazolo[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;5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-(2-methylpropyl)-3-phenylsulfanylpyrazolo[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 160703607) is 3-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-cyclopentyl-5-methyl-2-[(6-methyl-3-pyridinyl)methyl]-3-phenylsulfanylpyrazolo[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;5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-(2-methylpropyl)-3-phenylsulfanylpyrazolo[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-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-cyclopentyl-5-methyl-2-[(6-methyl-3-pyridinyl)methyl]-3-phenylsulfanylpyrazolo[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;5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-(2-methylpropyl)-3-phenylsulfanylpyrazolo[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-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-cyclopentyl-5-methyl-2-[(6-methyl-3-pyridinyl)methyl]-3-phenylsulfanylpyrazolo[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;5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-(2-methylpropyl)-3-phenylsulfanylpyrazolo[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 C=S(C)(=O)c1ccc(Cn2nc3c(c2Sc2ccccc2)c(=O)n(C)c(=O)n3CC(C)C)cc1.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(CC3CCN(C(C)C)CC3)nc21.CN1CCC(n2c(=O)n(C)c(=O)c3c(Sc4ccc(F)cc4)n(Cc4ccc(-n5ccnc5)cc4)nc32)C1.Cc1ccc(Cn2nc3c(c2Sc2ccccc2)c(=O)n(C)c(=O)n3C2CCCC2)cn1.

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-cyclopentyl-5-methyl-2-[(6-methyl-3-pyridinyl)methyl]-3-phenylsulfanylpyrazolo[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;5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-(2-methylpropyl)-3-phenylsulfanylpyrazolo[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 RQXXSICRJKGIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S.C27H26FN7O2S.C25H35N5O2S.C25H28N4O3S2.C24H25N5O2S/c1-19(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;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)15-29-22-21(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;1-17(2)15-28-22-21(23(30)27(3)25(28)31)24(33-19-9-7-6-8-10-19)29(26-22)16-18-11-13-20(14-12-18)34(4,5)32;1-16-12-13-17(14-25-16)15-28-23(32-19-10-4-3-5-11-19)20-21(26-28)29(18-8-6-7-9-18)24(31)27(2)22(20)30/h4-16,19H,17-18H2,1-3H3;3-10,12,14,17,21H,11,13,15-16H2,1-2H3;6-10,17-19H,11-16H2,1-5H3;6-14,17H,4,15-16H2,1-3,5H3;3-5,10-14,18H,6-9,15H2,1-2H3.

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-cyclopentyl-5-methyl-2-[(6-methyl-3-pyridinyl)methyl]-3-phenylsulfanylpyrazolo[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;5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-(2-methylpropyl)-3-phenylsulfanylpyrazolo[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-(benzenesulfinyl)-5-methyl-7-(2-methylpropyl)-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-cyclopentyl-5-methyl-2-[(6-methyl-3-pyridinyl)methyl]-3-phenylsulfanylpyrazolo[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;5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-(2-methylpropyl)-3-phenylsulfanylpyrazolo[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 2459.12 g/mol, XLogP of 18.32, 32 rotatable bonds, 0 hydrogen bond donors, and 42 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-cyclopentyl-5-methyl-2-[(6-methyl-3-pyridinyl)methyl]-3-phenylsulfanylpyrazolo[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;5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-(2-methylpropyl)-3-phenylsulfanylpyrazolo[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 160703607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).