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]-1-(2,2-dimethylpropyl)-5-(4-hydroxyanilino)-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione;5-(4-fluoroanilino)-3-methyl-6-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione

C107H118F7N17O9 — CID 157372116

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]-1-(2,2-dimethylpropyl)-5-(4-hydroxyanilino)-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione;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]-1-(2,2-dimethylpropyl)-5-(4-hydroxyanilino)-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione;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 157372116) has the molecular formula C107H118F7N17O9 and a molecular weight of 1919.22 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]-1-(2,2-dimethylpropyl)-5-(4-hydroxyanilino)-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione;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]-1-(2,2-dimethylpropyl)-5-(4-hydroxyanilino)-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione;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: 157372116
• Molecular Formula: C107H118F7N17O9
• Molecular Weight: 1919.22 g/mol
• Exact Mass: 1917.92
• 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]-1-(2,2-dimethylpropyl)-5-(4-hydroxyanilino)-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione;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(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.Cn1c(=O)c2c(Nc3ccc(O)cc3)n(Cc3ccc(C(C)(F)F)cc3)cc2n(CC(C)(C)C)c1=O
• InChI: InChI=1S/C27H30F2N4O3.C27H30F2N4O2.C27H30FN5O2.C26H28F2N4O2/c1-26(2,3)16-33-21-15-32(14-17-6-8-18(9-7-17)27(4,28)29)23(22(21)24(35)31(5)25(33)36)30-19-10-12-20(34)13-11-19;1-17(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;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;1-17(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/h6-13,15,30,34H,14,16H2,1-5H3;6-14,17,30H,15-16H2,1-5H3;6-13,17,22,29H,4-5,14-16H2,1-3H3;5-13,16-17,29H,14-15H2,1-4H3
• InChIKey: BJWSDPWOROSEEP-UHFFFAOYSA-N
• XLogP: 19.42
• TPSA: 267.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1919.22
LogP ≤ 5	19.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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]-1-(2,2-dimethylpropyl)-5-(4-hydroxyanilino)-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione;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]-1-(2,2-dimethylpropyl)-5-(4-hydroxyanilino)-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione;5-(4-fluoroanilino)-3-methyl-6-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 157372116) 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]-1-(2,2-dimethylpropyl)-5-(4-hydroxyanilino)-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione;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]-1-(2,2-dimethylpropyl)-5-(4-hydroxyanilino)-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione;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]-1-(2,2-dimethylpropyl)-5-(4-hydroxyanilino)-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione;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(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.Cn1c(=O)c2c(Nc3ccc(O)cc3)n(Cc3ccc(C(C)(F)F)cc3)cc2n(CC(C)(C)C)c1=O.

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]-1-(2,2-dimethylpropyl)-5-(4-hydroxyanilino)-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione;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 BJWSDPWOROSEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O3.C27H30F2N4O2.C27H30FN5O2.C26H28F2N4O2/c1-26(2,3)16-33-21-15-32(14-17-6-8-18(9-7-17)27(4,28)29)23(22(21)24(35)31(5)25(33)36)30-19-10-12-20(34)13-11-19;1-17(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;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;1-17(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/h6-13,15,30,34H,14,16H2,1-5H3;6-14,17,30H,15-16H2,1-5H3;6-13,17,22,29H,4-5,14-16H2,1-3H3;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]-1-(2,2-dimethylpropyl)-5-(4-hydroxyanilino)-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione;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]-1-(2,2-dimethylpropyl)-5-(4-hydroxyanilino)-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione;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 1919.22 g/mol, XLogP of 19.42, 26 rotatable bonds, 5 hydrogen bond donors, and 26 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]-1-(2,2-dimethylpropyl)-5-(4-hydroxyanilino)-3-methylpyrrolo[3,4-d]pyrimidine-2,4-dione;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 157372116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).