5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-6-[(4-imidazol-1-ylphenyl)methyl]-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione

C109H119F2N21O8S — CID 158716588

About 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-6-[(4-imidazol-1-ylphenyl)methyl]-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione

5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-6-[(4-imidazol-1-ylphenyl)methyl]-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 158716588) has the molecular formula C109H119F2N21O8S and a molecular weight of 1921.35 g/mol. Its IUPAC name is 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-6-[(4-imidazol-1-ylphenyl)methyl]-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-6-[(4-imidazol-1-ylphenyl)methyl]-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione
• PubChem CID: 158716588
• Molecular Formula: C109H119F2N21O8S
• Molecular Weight: 1921.35 g/mol
• Exact Mass: 1919.92
• IUPAC Name: 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-6-[(4-imidazol-1-ylphenyl)methyl]-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione
• SMILES: CC(C)Cn1c(=O)n(C)c(=S)c2c(Nc3ccccc3)n(Cc3ccc(N(C)C)cc3)cc21.CC(CO)n1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(-n4ccnc4)cc3)cc21.CCc1c2c(c(Nc3ccccc3)n1Cc1ccc(C(C)(F)F)cc1)c(=O)n(C)c(=O)n2CC(C)C.CCn1c(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4ncccn4)cc3)cc2n(CC(C)C)c1=O
• InChI: InChI=1S/C29H30N6O2.C28H32F2N4O2.C26H26N6O3.C26H31N5OS/c1-4-34-28(36)25-24(35(29(34)37)17-20(2)3)19-33(27(25)32-23-9-6-5-7-10-23)18-21-11-13-22(14-12-21)26-30-15-8-16-31-26;1-6-22-24-23(26(35)32(5)27(36)34(24)16-18(2)3)25(31-21-10-8-7-9-11-21)33(22)17-19-12-14-20(15-13-19)28(4,29)30;1-18(16-33)32-22-15-31(14-19-8-10-21(11-9-19)30-13-12-27-17-30)24(28-20-6-4-3-5-7-20)23(22)25(34)29(2)26(32)35;1-18(2)15-31-22-17-30(16-19-11-13-21(14-12-19)28(3)4)24(27-20-9-7-6-8-10-20)23(22)25(33)29(5)26(31)32/h5-16,19-20,32H,4,17-18H2,1-3H3;7-15,18,31H,6,16-17H2,1-5H3;3-13,15,17-18,28,33H,14,16H2,1-2H3;6-14,17-18,27H,15-16H2,1-5H3
• InChIKey: IJJTVZMMMNGTSM-UHFFFAOYSA-N
• XLogP: 18.93
• TPSA: 293.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1921.35
LogP ≤ 5	18.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-6-[(4-imidazol-1-ylphenyl)methyl]-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione?

The IUPAC name of 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-6-[(4-imidazol-1-ylphenyl)methyl]-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 158716588) is 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-6-[(4-imidazol-1-ylphenyl)methyl]-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-6-[(4-imidazol-1-ylphenyl)methyl]-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-6-[(4-imidazol-1-ylphenyl)methyl]-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=S)c2c(Nc3ccccc3)n(Cc3ccc(N(C)C)cc3)cc21.CC(CO)n1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(-n4ccnc4)cc3)cc21.CCc1c2c(c(Nc3ccccc3)n1Cc1ccc(C(C)(F)F)cc1)c(=O)n(C)c(=O)n2CC(C)C.CCn1c(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4ncccn4)cc3)cc2n(CC(C)C)c1=O.

What is the InChIKey of 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-6-[(4-imidazol-1-ylphenyl)methyl]-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione?

The InChIKey is IJJTVZMMMNGTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2.C28H32F2N4O2.C26H26N6O3.C26H31N5OS/c1-4-34-28(36)25-24(35(29(34)37)17-20(2)3)19-33(27(25)32-23-9-6-5-7-10-23)18-21-11-13-22(14-12-21)26-30-15-8-16-31-26;1-6-22-24-23(26(35)32(5)27(36)34(24)16-18(2)3)25(31-21-10-8-7-9-11-21)33(22)17-19-12-14-20(15-13-19)28(4,29)30;1-18(16-33)32-22-15-31(14-19-8-10-21(11-9-19)30-13-12-27-17-30)24(28-20-6-4-3-5-7-20)23(22)25(34)29(2)26(32)35;1-18(2)15-31-22-17-30(16-19-11-13-21(14-12-19)28(3)4)24(27-20-9-7-6-8-10-20)23(22)25(33)29(5)26(31)32/h5-16,19-20,32H,4,17-18H2,1-3H3;7-15,18,31H,6,16-17H2,1-5H3;3-13,15,17-18,28,33H,14,16H2,1-2H3;6-14,17-18,27H,15-16H2,1-5H3.

What are the key properties of 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-6-[(4-imidazol-1-ylphenyl)methyl]-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione?

5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-6-[(4-imidazol-1-ylphenyl)methyl]-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 1921.35 g/mol, XLogP of 18.93, 30 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-6-[(4-imidazol-1-ylphenyl)methyl]-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158716588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).