7-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3,7-dimethyl-1-(2-methylpropyl)-6-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione

C109H116F2N22O8 — CID 158604707

About 7-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3,7-dimethyl-1-(2-methylpropyl)-6-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione

7-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3,7-dimethyl-1-(2-methylpropyl)-6-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 158604707) has the molecular formula C109H116F2N22O8 and a molecular weight of 1900.27 g/mol. Its IUPAC name is 7-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3,7-dimethyl-1-(2-methylpropyl)-6-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 7-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3,7-dimethyl-1-(2-methylpropyl)-6-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
• PubChem CID: 158604707
• Molecular Formula: C109H116F2N22O8
• Molecular Weight: 1900.27 g/mol
• Exact Mass: 1898.93
• IUPAC Name: 7-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3,7-dimethyl-1-(2-methylpropyl)-6-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyrrol-1-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(-n4cccc4)cc3)cc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(-n4cccn4)cc3)cc21.CC(C)Cn1c(=O)n(C)c(=O)c2cn(Cc3ccc(C(C)(F)F)cc3)c(Nc3ccccc3)c21.Cc1c2c(c(Nc3ccccc3)n1Cc1ccc(-n3cncn3)cc1)c(=O)n(C)c(=O)n2CC(C)C
• InChI: InChI=1S/C29H31N5O2.C27H29N7O2.C27H28N6O2.C26H28F2N4O2/c1-21(2)18-34-25-20-33(19-22-12-14-24(15-13-22)32-16-8-9-17-32)27(26(25)28(35)31(4)29(34)36)30(3)23-10-6-5-7-11-23;1-18(2)14-33-24-19(3)32(15-20-10-12-22(13-11-20)34-17-28-16-29-34)25(30-21-8-6-5-7-9-21)23(24)26(35)31(4)27(33)36;1-19(2)16-32-23-18-31(17-20-10-12-22(13-11-20)33-15-7-14-28-33)25(29-21-8-5-4-6-9-21)24(23)26(34)30(3)27(32)35;1-17(2)14-32-22-21(24(33)30(4)25(32)34)16-31(23(22)29-20-8-6-5-7-9-20)15-18-10-12-19(13-11-18)26(3,27)28/h5-17,20-21H,18-19H2,1-4H3;5-13,16-18,30H,14-15H2,1-4H3;4-15,18-19,29H,16-17H2,1-3H3;5-13,16-17,29H,14-15H2,1-4H3
• InChIKey: HWBNBOPNVPJMKZ-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 288.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1900.27
LogP ≤ 5	17.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 7-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3,7-dimethyl-1-(2-methylpropyl)-6-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?

The IUPAC name of 7-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3,7-dimethyl-1-(2-methylpropyl)-6-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 158604707) is 7-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3,7-dimethyl-1-(2-methylpropyl)-6-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione.

What is the SMILES notation for 7-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3,7-dimethyl-1-(2-methylpropyl)-6-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?

The canonical SMILES for 7-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3,7-dimethyl-1-(2-methylpropyl)-6-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyrrol-1-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(-n4cccc4)cc3)cc21.CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(-n4cccn4)cc3)cc21.CC(C)Cn1c(=O)n(C)c(=O)c2cn(Cc3ccc(C(C)(F)F)cc3)c(Nc3ccccc3)c21.Cc1c2c(c(Nc3ccccc3)n1Cc1ccc(-n3cncn3)cc1)c(=O)n(C)c(=O)n2CC(C)C.

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

The InChIKey is HWBNBOPNVPJMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2.C27H29N7O2.C27H28N6O2.C26H28F2N4O2/c1-21(2)18-34-25-20-33(19-22-12-14-24(15-13-22)32-16-8-9-17-32)27(26(25)28(35)31(4)29(34)36)30(3)23-10-6-5-7-11-23;1-18(2)14-33-24-19(3)32(15-20-10-12-22(13-11-20)34-17-28-16-29-34)25(30-21-8-6-5-7-9-21)23(24)26(35)31(4)27(33)36;1-19(2)16-32-23-18-31(17-20-10-12-22(13-11-20)33-15-7-14-28-33)25(29-21-8-5-4-6-9-21)24(23)26(34)30(3)27(32)35;1-17(2)14-32-22-21(24(33)30(4)25(32)34)16-31(23(22)29-20-8-6-5-7-9-20)15-18-10-12-19(13-11-18)26(3,27)28/h5-17,20-21H,18-19H2,1-4H3;5-13,16-18,30H,14-15H2,1-4H3;4-15,18-19,29H,16-17H2,1-3H3;5-13,16-17,29H,14-15H2,1-4H3.

What are the key properties of 7-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3,7-dimethyl-1-(2-methylpropyl)-6-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?

7-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3,7-dimethyl-1-(2-methylpropyl)-6-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 1900.27 g/mol, XLogP of 17.80, 28 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 7-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3,7-dimethyl-1-(2-methylpropyl)-6-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158604707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).