5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-1-(2,2-dimethylpropyl)-3-methyl-6-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione

C109H123F2N21O7S — CID 157123224

About 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-1-(2,2-dimethylpropyl)-3-methyl-6-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione

5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-1-(2,2-dimethylpropyl)-3-methyl-6-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 157123224) has the molecular formula C109H123F2N21O7S and a molecular weight of 1909.39 g/mol. Its IUPAC name is 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-1-(2,2-dimethylpropyl)-3-methyl-6-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-1-(2,2-dimethylpropyl)-3-methyl-6-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
• PubChem CID: 157123224
• Molecular Formula: C109H123F2N21O7S
• Molecular Weight: 1909.39 g/mol
• Exact Mass: 1907.96
• IUPAC Name: 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-1-(2,2-dimethylpropyl)-3-methyl-6-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(-n4cccn4)cc3)cc21.CC(C)Cn1c(=O)n(C)c(=S)c2c(Nc3ccccc3)n(Cc3ccc(C(C)(F)F)cc3)cc21.CN1CCCC1c1ccc(Cn2cc3c(c2Nc2ccccc2)c(=O)n(C)c(=O)n3CC(C)(C)C)cc1.Cc1ccc(Cn2cc3c(c2Nc2ccccc2)c(=O)n(C)c(=O)n3CC2CCCN2C)cn1
• InChI: InChI=1S/C30H37N5O2.C27H28N6O2.C26H28F2N4OS.C26H30N6O2/c1-30(2,3)20-35-25-19-34(18-21-13-15-22(16-14-21)24-12-9-17-32(24)4)27(31-23-10-7-6-8-11-23)26(25)28(36)33(5)29(35)37;1-19(2)16-32-23-18-31(17-20-10-12-22(13-11-20)33-15-7-14-28-33)25(29-21-8-5-4-6-9-21)24(23)26(34)30(3)27(32)35;1-17(2)14-32-21-16-31(15-18-10-12-19(13-11-18)26(3,27)28)23(29-20-8-6-5-7-9-20)22(21)24(34)30(4)25(32)33;1-18-11-12-19(14-27-18)15-31-17-22-23(24(31)28-20-8-5-4-6-9-20)25(33)30(3)26(34)32(22)16-21-10-7-13-29(21)2/h6-8,10-11,13-16,19,24,31H,9,12,17-18,20H2,1-5H3;4-15,18-19,29H,16-17H2,1-3H3;5-13,16-17,29H,14-15H2,1-4H3;4-6,8-9,11-12,14,17,21,28H,7,10,13,15-16H2,1-3H3
• InChIKey: AIFKCLGNJFGTOT-UHFFFAOYSA-N
• XLogP: 18.76
• TPSA: 263.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.39
LogP ≤ 5	18.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-1-(2,2-dimethylpropyl)-3-methyl-6-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?

The IUPAC name of 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-1-(2,2-dimethylpropyl)-3-methyl-6-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 157123224) is 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-1-(2,2-dimethylpropyl)-3-methyl-6-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-1-(2,2-dimethylpropyl)-3-methyl-6-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-1-(2,2-dimethylpropyl)-3-methyl-6-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(-n4cccn4)cc3)cc21.CC(C)Cn1c(=O)n(C)c(=S)c2c(Nc3ccccc3)n(Cc3ccc(C(C)(F)F)cc3)cc21.CN1CCCC1c1ccc(Cn2cc3c(c2Nc2ccccc2)c(=O)n(C)c(=O)n3CC(C)(C)C)cc1.Cc1ccc(Cn2cc3c(c2Nc2ccccc2)c(=O)n(C)c(=O)n3CC2CCCN2C)cn1.

What is the InChIKey of 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-1-(2,2-dimethylpropyl)-3-methyl-6-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?

The InChIKey is AIFKCLGNJFGTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2.C27H28N6O2.C26H28F2N4OS.C26H30N6O2/c1-30(2,3)20-35-25-19-34(18-21-13-15-22(16-14-21)24-12-9-17-32(24)4)27(31-23-10-7-6-8-11-23)26(25)28(36)33(5)29(35)37;1-19(2)16-32-23-18-31(17-20-10-12-22(13-11-20)33-15-7-14-28-33)25(29-21-8-5-4-6-9-21)24(23)26(34)30(3)27(32)35;1-17(2)14-32-21-16-31(15-18-10-12-19(13-11-18)26(3,27)28)23(29-20-8-6-5-7-9-20)22(21)24(34)30(4)25(32)33;1-18-11-12-19(14-27-18)15-31-17-22-23(24(31)28-20-8-5-4-6-9-20)25(33)30(3)26(34)32(22)16-21-10-7-13-29(21)2/h6-8,10-11,13-16,19,24,31H,9,12,17-18,20H2,1-5H3;4-15,18-19,29H,16-17H2,1-3H3;5-13,16-17,29H,14-15H2,1-4H3;4-6,8-9,11-12,14,17,21,28H,7,10,13,15-16H2,1-3H3.

What are the key properties of 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-1-(2,2-dimethylpropyl)-3-methyl-6-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?

5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-1-(2,2-dimethylpropyl)-3-methyl-6-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 1909.39 g/mol, XLogP of 18.76, 26 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-1-(2,2-dimethylpropyl)-3-methyl-6-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 157123224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).