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

C115H125F2N19O8 — CID 160981441

About 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-4-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane;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-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-4-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 160981441) has the molecular formula C115H125F2N19O8 and a molecular weight of 1939.39 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-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-4-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane;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-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-4-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
• PubChem CID: 160981441
• Molecular Formula: C115H125F2N19O8
• Molecular Weight: 1939.39 g/mol
• Exact Mass: 1937.99
• 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-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-4-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
• SMILES: C.C.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(Nc3ccccc3)n(Cc3ccc(-c4ccncc4)cc3)cc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(-n4cccc4)cc3)cc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(C(C)(F)F)cc3)cc21
• InChI: InChI=1S/C30H31N5O2.C29H29N5O2.C28H29N5O2.C26H28F2N4O2.2CH4/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;1-20(2)17-34-25-19-33(18-21-9-11-22(12-10-21)23-13-15-30-16-14-23)27(31-24-7-5-4-6-8-24)26(25)28(35)32(3)29(34)36;1-20(2)17-33-24-19-32(18-21-11-13-23(14-12-21)31-15-7-8-16-31)26(29-22-9-5-4-6-10-22)25(24)27(34)30(3)28(33)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(33)30(4)25(32)34;;/h5-17,20-21H,18-19H2,1-4H3;4-16,19-20,31H,17-18H2,1-3H3;4-16,19-20,29H,17-18H2,1-3H3;5-13,16-17,29H,14-15H2,1-4H3;2*1H4
• InChIKey: SZOKZLKDUMQWBN-UHFFFAOYSA-N
• XLogP: 21.12
• TPSA: 265.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1939.39
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

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-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-4-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane;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-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-4-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 160981441) is 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-4-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane;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-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-4-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane;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-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-4-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione is C.C.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(Nc3ccccc3)n(Cc3ccc(-c4ccncc4)cc3)cc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(-n4cccc4)cc3)cc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(C(C)(F)F)cc3)cc21.

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-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-4-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane;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 SZOKZLKDUMQWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2.C29H29N5O2.C28H29N5O2.C26H28F2N4O2.2CH4/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;1-20(2)17-34-25-19-33(18-21-9-11-22(12-10-21)23-13-15-30-16-14-23)27(31-24-7-5-4-6-8-24)26(25)28(35)32(3)29(34)36;1-20(2)17-33-24-19-32(18-21-11-13-23(14-12-21)31-15-7-8-16-31)26(29-22-9-5-4-6-10-22)25(24)27(34)30(3)28(33)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(33)30(4)25(32)34;;/h5-17,20-21H,18-19H2,1-4H3;4-16,19-20,31H,17-18H2,1-3H3;4-16,19-20,29H,17-18H2,1-3H3;5-13,16-17,29H,14-15H2,1-4H3;2*1H4.

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-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-4-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane;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-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-4-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane;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 1939.39 g/mol, XLogP of 21.12, 28 rotatable bonds, 3 hydrogen bond donors, and 27 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-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-4-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane;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 160981441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).