7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

C127H148N24O12S6 — CID 159080436

About 7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 159080436) has the molecular formula C127H148N24O12S6 and a molecular weight of 2395.14 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 159080436
• Molecular Formula: C127H148N24O12S6
• Molecular Weight: 2395.14 g/mol
• Exact Mass: 2393.00
• IUPAC Name: 7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyridin-2-ylphenyl)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)C)cc1.CN1CCCCC1c1ccc(Cn2nc3c(c2Sc2ccccc2)c(=O)n(C)c(=O)n3CC(C)(C)C)cc1.COc1ccc(Cn2nc3c(c2SC)c(=O)n(C)c(=O)n3CC(C)(C)C)cc1.CSc1c2c(=O)n(C)c(=O)n(CC(C)(C)C)c2nn1Cc1ccc(-n2cccn2)cc1.Cn1c(=O)c2c(Sc3ccccc3)n(Cc3ccc(-c4ccccn4)cc3)nc2n(CC(C)(C)C)c1=O
• InChI: InChI=1S/C30H37N5O2S.C29H29N5O2S.C26H30N4O3S2.C22H26N6O2S.C20H26N4O3S/c1-30(2,3)20-34-26-25(27(36)33(5)29(34)37)28(38-23-11-7-6-8-12-23)35(31-26)19-21-14-16-22(17-15-21)24-13-9-10-18-32(24)4;1-29(2,3)19-33-25-24(26(35)32(4)28(33)36)27(37-22-10-6-5-7-11-22)34(31-25)18-20-13-15-21(16-14-20)23-12-8-9-17-30-23;1-26(2,3)17-29-22-21(23(31)28(4)25(29)32)24(34-19-10-8-7-9-11-19)30(27-22)16-18-12-14-20(15-13-18)35(5,6)33;1-22(2,3)14-26-18-17(19(29)25(4)21(26)30)20(31-5)28(24-18)13-15-7-9-16(10-8-15)27-12-6-11-23-27;1-20(2,3)12-23-16-15(17(25)22(4)19(23)26)18(28-6)24(21-16)11-13-7-9-14(27-5)10-8-13/h6-8,11-12,14-17,24H,9-10,13,18-20H2,1-5H3;5-17H,18-19H2,1-4H3;7-15H,5,16-17H2,1-4,6H3;6-12H,13-14H2,1-5H3;7-10H,11-12H2,1-6H3
• InChIKey: KAUCVKXCTWMSBR-UHFFFAOYSA-N
• XLogP: 19.97
• TPSA: 369.35 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 28
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2395.14
LogP ≤ 5	19.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

The IUPAC name of 7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 159080436) is 7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.

What is the SMILES notation for 7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

The canonical SMILES for 7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyridin-2-ylphenyl)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)C)cc1.CN1CCCCC1c1ccc(Cn2nc3c(c2Sc2ccccc2)c(=O)n(C)c(=O)n3CC(C)(C)C)cc1.COc1ccc(Cn2nc3c(c2SC)c(=O)n(C)c(=O)n3CC(C)(C)C)cc1.CSc1c2c(=O)n(C)c(=O)n(CC(C)(C)C)c2nn1Cc1ccc(-n2cccn2)cc1.Cn1c(=O)c2c(Sc3ccccc3)n(Cc3ccc(-c4ccccn4)cc3)nc2n(CC(C)(C)C)c1=O.

What is the InChIKey of 7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

The InChIKey is KAUCVKXCTWMSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2S.C29H29N5O2S.C26H30N4O3S2.C22H26N6O2S.C20H26N4O3S/c1-30(2,3)20-34-26-25(27(36)33(5)29(34)37)28(38-23-11-7-6-8-12-23)35(31-26)19-21-14-16-22(17-15-21)24-13-9-10-18-32(24)4;1-29(2,3)19-33-25-24(26(35)32(4)28(33)36)27(37-22-10-6-5-7-11-22)34(31-25)18-20-13-15-21(16-14-20)23-12-8-9-17-30-23;1-26(2,3)17-29-22-21(23(31)28(4)25(29)32)24(34-19-10-8-7-9-11-19)30(27-22)16-18-12-14-20(15-13-18)35(5,6)33;1-22(2,3)14-26-18-17(19(29)25(4)21(26)30)20(31-5)28(24-18)13-15-7-9-16(10-8-15)27-12-6-11-23-27;1-20(2,3)12-23-16-15(17(25)22(4)19(23)26)18(28-6)24(21-16)11-13-7-9-14(27-5)10-8-13/h6-8,11-12,14-17,24H,9-10,13,18-20H2,1-5H3;5-17H,18-19H2,1-4H3;7-15H,5,16-17H2,1-4,6H3;6-12H,13-14H2,1-5H3;7-10H,11-12H2,1-6H3.

What are the key properties of 7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 2395.14 g/mol, XLogP of 19.97, 28 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-2-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 159080436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).