5-[4-[[7-[[3-(2,6-dimethylanilino)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H48N10O4 — CID 166545762

About 5-[4-[[7-[[3-(2,6-dimethylanilino)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[7-[[3-(2,6-dimethylanilino)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166545762) has the molecular formula C44H48N10O4 and a molecular weight of 780.93 g/mol. Its IUPAC name is 5-[4-[[7-[[3-(2,6-dimethylanilino)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[7-[[3-(2,6-dimethylanilino)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166545762
• Molecular Formula: C44H48N10O4
• Molecular Weight: 780.93 g/mol
• Exact Mass: 780.39
• IUPAC Name: 5-[4-[[7-[[3-(2,6-dimethylanilino)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1cccc(C)c1Nc1nn(C(C)C)c2nc(Nc3ccc4c(c3)CN(CC3CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)CC4)ncc12
• InChI: InChI=1S/C44H48N10O4/c1-25(2)54-40-35(39(50-54)48-38-26(3)6-5-7-27(38)4)22-45-44(49-40)46-31-9-8-29-16-17-51(24-30(29)20-31)23-28-14-18-52(19-15-28)32-10-11-33-34(21-32)43(58)53(42(33)57)36-12-13-37(55)47-41(36)56/h5-11,20-22,25,28,36H,12-19,23-24H2,1-4H3,(H,48,50)(H,45,46,49)(H,47,55,56)
• InChIKey: AUMQGSXBUNCYTK-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 157.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.93
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[7-[[3-(2,6-dimethylanilino)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[[7-[[3-(2,6-dimethylanilino)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166545762) is 5-[4-[[7-[[3-(2,6-dimethylanilino)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[7-[[3-(2,6-dimethylanilino)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[[7-[[3-(2,6-dimethylanilino)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cccc(C)c1Nc1nn(C(C)C)c2nc(Nc3ccc4c(c3)CN(CC3CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)CC4)ncc12.

What is the InChIKey of 5-[4-[[7-[[3-(2,6-dimethylanilino)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is AUMQGSXBUNCYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N10O4/c1-25(2)54-40-35(39(50-54)48-38-26(3)6-5-7-27(38)4)22-45-44(49-40)46-31-9-8-29-16-17-51(24-30(29)20-31)23-28-14-18-52(19-15-28)32-10-11-33-34(21-32)43(58)53(42(33)57)36-12-13-37(55)47-41(36)56/h5-11,20-22,25,28,36H,12-19,23-24H2,1-4H3,(H,48,50)(H,45,46,49)(H,47,55,56).

What are the key properties of 5-[4-[[7-[[3-(2,6-dimethylanilino)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[[7-[[3-(2,6-dimethylanilino)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 780.93 g/mol, XLogP of 6.19, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[7-[[3-(2,6-dimethylanilino)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166545762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).