3-anilino-7-(2,2-dimethylpropyl)-2-[[4-[4-[3-[[2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-1-methylimidazol-2-yl]phenyl]methyl]-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione

C54H56N14O4 — CID 135189107

About 3-anilino-7-(2,2-dimethylpropyl)-2-[[4-[4-[3-[[2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-1-methylimidazol-2-yl]phenyl]methyl]-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione

3-anilino-7-(2,2-dimethylpropyl)-2-[[4-[4-[3-[[2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-1-methylimidazol-2-yl]phenyl]methyl]-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 135189107) has the molecular formula C54H56N14O4 and a molecular weight of 965.14 g/mol. Its IUPAC name is 3-anilino-7-(2,2-dimethylpropyl)-2-[[4-[4-[3-[[2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-1-methylimidazol-2-yl]phenyl]methyl]-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 3-anilino-7-(2,2-dimethylpropyl)-2-[[4-[4-[3-[[2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-1-methylimidazol-2-yl]phenyl]methyl]-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 135189107
• Molecular Formula: C54H56N14O4
• Molecular Weight: 965.14 g/mol
• Exact Mass: 964.46
• IUPAC Name: 3-anilino-7-(2,2-dimethylpropyl)-2-[[4-[4-[3-[[2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-1-methylimidazol-2-yl]phenyl]methyl]-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3cccc(-c4cn(C)c(-c5ccc(Cn6nc7c(c6Nc6ccccc6)c(=O)n(C)c(=O)n7CC(C)(C)C)cc5)n4)c3)n(Cc3ccc(-n4ccnc4)cc3)nc21
• InChI: InChI=1S/C54H56N14O4/c1-34(2)28-65-48-43(50(69)62(7)52(65)71)47(68(59-48)30-36-19-23-41(24-20-36)64-26-25-55-33-64)57-40-16-12-13-38(27-40)42-31-61(6)45(58-42)37-21-17-35(18-22-37)29-67-46(56-39-14-10-9-11-15-39)44-49(60-67)66(32-54(3,4)5)53(72)63(8)51(44)70/h9-27,31,33-34,56-57H,28-30,32H2,1-8H3
• InChIKey: JYNZYIGWDOLJCS-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 183.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.14
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-anilino-7-(2,2-dimethylpropyl)-2-[[4-[4-[3-[[2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-1-methylimidazol-2-yl]phenyl]methyl]-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione?

The IUPAC name of 3-anilino-7-(2,2-dimethylpropyl)-2-[[4-[4-[3-[[2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-1-methylimidazol-2-yl]phenyl]methyl]-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione (CID 135189107) is 3-anilino-7-(2,2-dimethylpropyl)-2-[[4-[4-[3-[[2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-1-methylimidazol-2-yl]phenyl]methyl]-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione.

What is the SMILES notation for 3-anilino-7-(2,2-dimethylpropyl)-2-[[4-[4-[3-[[2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-1-methylimidazol-2-yl]phenyl]methyl]-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione?

The canonical SMILES for 3-anilino-7-(2,2-dimethylpropyl)-2-[[4-[4-[3-[[2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-1-methylimidazol-2-yl]phenyl]methyl]-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3cccc(-c4cn(C)c(-c5ccc(Cn6nc7c(c6Nc6ccccc6)c(=O)n(C)c(=O)n7CC(C)(C)C)cc5)n4)c3)n(Cc3ccc(-n4ccnc4)cc3)nc21.

What is the InChIKey of 3-anilino-7-(2,2-dimethylpropyl)-2-[[4-[4-[3-[[2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-1-methylimidazol-2-yl]phenyl]methyl]-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione?

The InChIKey is JYNZYIGWDOLJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N14O4/c1-34(2)28-65-48-43(50(69)62(7)52(65)71)47(68(59-48)30-36-19-23-41(24-20-36)64-26-25-55-33-64)57-40-16-12-13-38(27-40)42-31-61(6)45(58-42)37-21-17-35(18-22-37)29-67-46(56-39-14-10-9-11-15-39)44-49(60-67)66(32-54(3,4)5)53(72)63(8)51(44)70/h9-27,31,33-34,56-57H,28-30,32H2,1-8H3.

What are the key properties of 3-anilino-7-(2,2-dimethylpropyl)-2-[[4-[4-[3-[[2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-1-methylimidazol-2-yl]phenyl]methyl]-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione?

3-anilino-7-(2,2-dimethylpropyl)-2-[[4-[4-[3-[[2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-1-methylimidazol-2-yl]phenyl]methyl]-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 965.14 g/mol, XLogP of 7.65, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-anilino-7-(2,2-dimethylpropyl)-2-[[4-[4-[3-[[2-[(4-imidazol-1-ylphenyl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-1-methylimidazol-2-yl]phenyl]methyl]-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 135189107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).