2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

C119H134F4N26O11S5 — CID 157280316

About 2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 157280316) has the molecular formula C119H134F4N26O11S5 and a molecular weight of 2340.88 g/mol. Its IUPAC name is 2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 157280316
• Molecular Formula: C119H134F4N26O11S5
• Molecular Weight: 2340.88 g/mol
• Exact Mass: 2338.93
• IUPAC Name: 2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: COc1ccc(Cn2nc3c(c2Sc2ccccc2)c(=O)n(C)c(=O)n3CC(C)(C)C)cc1.CSc1c2c(=O)n(C)c(=O)n(CC(C)(C)C)c2nn1Cc1ccc(-n2cncn2)cc1.CSc1c2c(=O)n(C)c(=O)n(CC(C)(C)C)c2nn1Cc1ccc(C(C)(F)F)cc1.Cn1c(=O)c2c(Sc3ccccc3)n(Cc3ccc(-n4cncn4)cc3)nc2n(CC(C)(C)C)c1=O.Cn1c(=O)c2c(Sc3ccccc3)n(Cc3ccc(C(C)(F)F)cc3)nc2n(CC(C)(C)C)c1=O
• InChI: InChI=1S/C26H28F2N4O2S.C26H27N7O2S.C25H28N4O3S.C21H26F2N4O2S.C21H25N7O2S/c1-25(2,3)16-31-21-20(22(33)30(5)24(31)34)23(35-19-9-7-6-8-10-19)32(29-21)15-17-11-13-18(14-12-17)26(4,27)28;1-26(2,3)15-31-22-21(23(34)30(4)25(31)35)24(36-20-8-6-5-7-9-20)32(29-22)14-18-10-12-19(13-11-18)33-17-27-16-28-33;1-25(2,3)16-28-21-20(22(30)27(4)24(28)31)23(33-19-9-7-6-8-10-19)29(26-21)15-17-11-13-18(32-5)14-12-17;1-20(2,3)12-26-16-15(17(28)25(5)19(26)29)18(30-6)27(24-16)11-13-7-9-14(10-8-13)21(4,22)23;1-21(2,3)11-26-17-16(18(29)25(4)20(26)30)19(31-5)27(24-17)10-14-6-8-15(9-7-14)28-13-22-12-23-28/h6-14H,15-16H2,1-5H3;5-13,16-17H,14-15H2,1-4H3;6-14H,15-16H2,1-5H3;7-10H,11-12H2,1-6H3;6-9,12-13H,10-11H2,1-5H3
• InChIKey: AZOXQXHHYQZOHR-UHFFFAOYSA-N
• XLogP: 19.25
• TPSA: 379.75 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 28
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2340.88
LogP ≤ 5	19.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

The IUPAC name of 2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 157280316) is 2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.

What is the SMILES notation for 2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

The canonical SMILES for 2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is COc1ccc(Cn2nc3c(c2Sc2ccccc2)c(=O)n(C)c(=O)n3CC(C)(C)C)cc1.CSc1c2c(=O)n(C)c(=O)n(CC(C)(C)C)c2nn1Cc1ccc(-n2cncn2)cc1.CSc1c2c(=O)n(C)c(=O)n(CC(C)(C)C)c2nn1Cc1ccc(C(C)(F)F)cc1.Cn1c(=O)c2c(Sc3ccccc3)n(Cc3ccc(-n4cncn4)cc3)nc2n(CC(C)(C)C)c1=O.Cn1c(=O)c2c(Sc3ccccc3)n(Cc3ccc(C(C)(F)F)cc3)nc2n(CC(C)(C)C)c1=O.

What is the InChIKey of 2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

The InChIKey is AZOXQXHHYQZOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O2S.C26H27N7O2S.C25H28N4O3S.C21H26F2N4O2S.C21H25N7O2S/c1-25(2,3)16-31-21-20(22(33)30(5)24(31)34)23(35-19-9-7-6-8-10-19)32(29-21)15-17-11-13-18(14-12-17)26(4,27)28;1-26(2,3)15-31-22-21(23(34)30(4)25(31)35)24(36-20-8-6-5-7-9-20)32(29-22)14-18-10-12-19(13-11-18)33-17-27-16-28-33;1-25(2,3)16-28-21-20(22(30)27(4)24(28)31)23(33-19-9-7-6-8-10-19)29(26-21)15-17-11-13-18(32-5)14-12-17;1-20(2,3)12-26-16-15(17(28)25(5)19(26)29)18(30-6)27(24-16)11-13-7-9-14(10-8-13)21(4,22)23;1-21(2,3)11-26-17-16(18(29)25(4)20(26)30)19(31-5)27(24-17)10-14-6-8-15(9-7-14)28-13-22-12-23-28/h6-14H,15-16H2,1-5H3;5-13,16-17H,14-15H2,1-4H3;6-14H,15-16H2,1-5H3;7-10H,11-12H2,1-6H3;6-9,12-13H,10-11H2,1-5H3.

What are the key properties of 2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 2340.88 g/mol, XLogP of 19.25, 28 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-3-phenylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;7-(2,2-dimethylpropyl)-5-methyl-3-phenylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 157280316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).