5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-(4-fluoroanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;7-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione

C114H116F3N19O9 — CID 158644618

About 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-(4-fluoroanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;7-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]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;5-(4-fluoroanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;7-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 158644618) has the molecular formula C114H116F3N19O9 and a molecular weight of 1953.30 g/mol. Its IUPAC name is 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-(4-fluoroanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;7-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)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)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-(4-fluoroanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;7-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
• PubChem CID: 158644618
• Molecular Formula: C114H116F3N19O9
• Molecular Weight: 1953.30 g/mol
• Exact Mass: 1951.92
• IUPAC Name: 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-(4-fluoroanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;7-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(N(C)c3ccccc3)n(Cc3ccc(-c4ccccn4)cc3)cc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccc(F)cc3)n(Cc3ccc(-c4ccccn4)cc3)cc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(C(C)(F)F)cc3)cc21.CC(C)Cn1c(=O)n(C)c(=O)c2cn(Cc3ccc(-c4ccccn4)cc3)c(Nc3ccc(O)cc3)c21
• InChI: InChI=1S/C30H31N5O2.C29H28FN5O2.C29H29N5O3.C26H28F2N4O2/c1-21(2)18-35-26-20-34(19-22-13-15-23(16-14-22)25-12-8-9-17-31-25)28(27(26)29(36)33(4)30(35)37)32(3)24-10-6-5-7-11-24;1-19(2)16-35-25-18-34(17-20-7-9-21(10-8-20)24-6-4-5-15-31-24)27(26(25)28(36)33(3)29(35)37)32-23-13-11-22(30)12-14-23;1-19(2)16-34-26-24(28(36)32(3)29(34)37)18-33(27(26)31-22-11-13-23(35)14-12-22)17-20-7-9-21(10-8-20)25-6-4-5-15-30-25;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/h5-17,20-21H,18-19H2,1-4H3;4-15,18-19,32H,16-17H2,1-3H3;4-15,18-19,31,35H,16-17H2,1-3H3;5-13,16-17,29H,14-15H2,1-4H3
• InChIKey: IAUTUMKAXPQXKJ-UHFFFAOYSA-N
• XLogP: 19.97
• TPSA: 293.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1953.30
LogP ≤ 5	19.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

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-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-(4-fluoroanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;7-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)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)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-(4-fluoroanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;7-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 158644618) is 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-(4-fluoroanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;7-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)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)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-(4-fluoroanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;7-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)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)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-(4-fluoroanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;7-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(N(C)c3ccccc3)n(Cc3ccc(-c4ccccn4)cc3)cc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccc(F)cc3)n(Cc3ccc(-c4ccccn4)cc3)cc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(C(C)(F)F)cc3)cc21.CC(C)Cn1c(=O)n(C)c(=O)c2cn(Cc3ccc(-c4ccccn4)cc3)c(Nc3ccc(O)cc3)c21.

What is the InChIKey of 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-(4-fluoroanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;7-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?

The InChIKey is IAUTUMKAXPQXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2.C29H28FN5O2.C29H29N5O3.C26H28F2N4O2/c1-21(2)18-35-26-20-34(19-22-13-15-23(16-14-22)25-12-8-9-17-31-25)28(27(26)29(36)33(4)30(35)37)32(3)24-10-6-5-7-11-24;1-19(2)16-35-25-18-34(17-20-7-9-21(10-8-20)24-6-4-5-15-31-24)27(26(25)28(36)33(3)29(35)37)32-23-13-11-22(30)12-14-23;1-19(2)16-34-26-24(28(36)32(3)29(34)37)18-33(27(26)31-22-11-13-23(35)14-12-22)17-20-7-9-21(10-8-20)25-6-4-5-15-30-25;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/h5-17,20-21H,18-19H2,1-4H3;4-15,18-19,32H,16-17H2,1-3H3;4-15,18-19,31,35H,16-17H2,1-3H3;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-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-(4-fluoroanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;7-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]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;5-(4-fluoroanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;7-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 1953.30 g/mol, XLogP of 19.97, 28 rotatable bonds, 4 hydrogen bond donors, and 28 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)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-(4-fluoroanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;7-(4-hydroxyanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158644618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).