5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,7-dimethyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;6-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;bis(5-(4-fluoroanilino)-3-methyl-6-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione)

C133H146F8N22O11 — CID 159674845

About 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,7-dimethyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;6-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;bis(5-(4-fluoroanilino)-3-methyl-6-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione)

5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,7-dimethyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;6-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;bis(5-(4-fluoroanilino)-3-methyl-6-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione) (PubChem CID 159674845) has the molecular formula C133H146F8N22O11 and a molecular weight of 2380.76 g/mol. Its IUPAC name is 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,7-dimethyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;6-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;bis(5-(4-fluoroanilino)-3-methyl-6-[(4-methylphenyl)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]-3,7-dimethyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;6-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;bis(5-(4-fluoroanilino)-3-methyl-6-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione)
• PubChem CID: 159674845
• Molecular Formula: C133H146F8N22O11
• Molecular Weight: 2380.76 g/mol
• Exact Mass: 2379.14
• IUPAC Name: 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,7-dimethyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;6-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;bis(5-(4-fluoroanilino)-3-methyl-6-[(4-methylphenyl)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(Nc3ccc(O)cc3)n(Cc3ccc(C(C)(F)F)cc3)cc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(C(C)(F)F)cc3)cc21.Cc1c2c(c(Nc3ccccc3)n1Cc1ccc(C(C)(F)F)cc1)c(=O)n(C)c(=O)n2CC(C)C.Cc1ccc(Cn2cc3c(c2Nc2ccc(F)cc2)c(=O)n(C)c(=O)n3CC2CCCN2C)cc1.Cc1ccc(Cn2cc3c(c2Nc2ccc(F)cc2)c(=O)n(C)c(=O)n3CC2CCCN2C)cc1
• InChI: InChI=1S/C27H30F2N4O2.2C27H30FN5O2.C26H28F2N4O3.C26H28F2N4O2/c1-17(2)15-33-23-18(3)32(16-19-11-13-20(14-12-19)27(4,28)29)24(30-21-9-7-6-8-10-21)22(23)25(34)31(5)26(33)35;2*1-18-6-8-19(9-7-18)15-32-17-23-24(25(32)29-21-12-10-20(28)11-13-21)26(34)31(3)27(35)33(23)16-22-5-4-14-30(22)2;1-16(2)13-32-21-15-31(14-17-5-7-18(8-6-17)26(3,27)28)23(22(21)24(34)30(4)25(32)35)29-19-9-11-20(33)12-10-19;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(33)30(4)25(32)34/h6-14,17,30H,15-16H2,1-5H3;2*6-13,17,22,29H,4-5,14-16H2,1-3H3;5-12,15-16,29,33H,13-14H2,1-4H3;5-13,16-17,29H,14-15H2,1-4H3
• InChIKey: MULUVVQQYGVQKV-UHFFFAOYSA-N
• XLogP: 22.87
• TPSA: 331.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 33
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2380.76
LogP ≤ 5	22.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,7-dimethyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;6-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;bis(5-(4-fluoroanilino)-3-methyl-6-[(4-methylphenyl)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]-3,7-dimethyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;6-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;bis(5-(4-fluoroanilino)-3-methyl-6-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione) (CID 159674845) is 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,7-dimethyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;6-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;bis(5-(4-fluoroanilino)-3-methyl-6-[(4-methylphenyl)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]-3,7-dimethyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;6-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;bis(5-(4-fluoroanilino)-3-methyl-6-[(4-methylphenyl)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]-3,7-dimethyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;6-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;bis(5-(4-fluoroanilino)-3-methyl-6-[(4-methylphenyl)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(Nc3ccc(O)cc3)n(Cc3ccc(C(C)(F)F)cc3)cc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(C(C)(F)F)cc3)cc21.Cc1c2c(c(Nc3ccccc3)n1Cc1ccc(C(C)(F)F)cc1)c(=O)n(C)c(=O)n2CC(C)C.Cc1ccc(Cn2cc3c(c2Nc2ccc(F)cc2)c(=O)n(C)c(=O)n3CC2CCCN2C)cc1.Cc1ccc(Cn2cc3c(c2Nc2ccc(F)cc2)c(=O)n(C)c(=O)n3CC2CCCN2C)cc1.

What is the InChIKey of 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,7-dimethyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;6-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;bis(5-(4-fluoroanilino)-3-methyl-6-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione)?

The InChIKey is MULUVVQQYGVQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O2.2C27H30FN5O2.C26H28F2N4O3.C26H28F2N4O2/c1-17(2)15-33-23-18(3)32(16-19-11-13-20(14-12-19)27(4,28)29)24(30-21-9-7-6-8-10-21)22(23)25(34)31(5)26(33)35;2*1-18-6-8-19(9-7-18)15-32-17-23-24(25(32)29-21-12-10-20(28)11-13-21)26(34)31(3)27(35)33(23)16-22-5-4-14-30(22)2;1-16(2)13-32-21-15-31(14-17-5-7-18(8-6-17)26(3,27)28)23(22(21)24(34)30(4)25(32)35)29-19-9-11-20(33)12-10-19;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(33)30(4)25(32)34/h6-14,17,30H,15-16H2,1-5H3;2*6-13,17,22,29H,4-5,14-16H2,1-3H3;5-12,15-16,29,33H,13-14H2,1-4H3;5-13,16-17,29H,14-15H2,1-4H3.

What are the key properties of 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,7-dimethyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;6-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;bis(5-(4-fluoroanilino)-3-methyl-6-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione)?

5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,7-dimethyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;6-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;bis(5-(4-fluoroanilino)-3-methyl-6-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione) has a molecular weight of 2380.76 g/mol, XLogP of 22.87, 33 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,7-dimethyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;6-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;bis(5-(4-fluoroanilino)-3-methyl-6-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione) is sourced from PubChem (CID 159674845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).