4-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C42H44N10O7 — CID 166546010

About 4-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166546010) has the molecular formula C42H44N10O7 and a molecular weight of 800.88 g/mol. Its IUPAC name is 4-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166546010
• Molecular Formula: C42H44N10O7
• Molecular Weight: 800.88 g/mol
• Exact Mass: 800.34
• IUPAC Name: 4-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(C(=O)COCCOCCNc3cccc5c3C(=O)N(C3CCC(=O)NC3=O)C5=O)CC4)ncc12
• InChI: InChI=1S/C42H44N10O7/c1-24-6-4-7-25(2)36(24)47-37-30-21-44-42(48-38(30)50(3)49-37)45-28-11-10-26-14-16-51(22-27(26)20-28)34(54)23-59-19-18-58-17-15-43-31-9-5-8-29-35(31)41(57)52(40(29)56)32-12-13-33(53)46-39(32)55/h4-11,20-21,32,43H,12-19,22-23H2,1-3H3,(H,47,49)(H,44,45,48)(H,46,53,55)
• InChIKey: RVRJFRJYMRZVHL-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 202.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.88
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166546010) is 4-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(C(=O)COCCOCCNc3cccc5c3C(=O)N(C3CCC(=O)NC3=O)C5=O)CC4)ncc12.

What is the InChIKey of 4-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is RVRJFRJYMRZVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N10O7/c1-24-6-4-7-25(2)36(24)47-37-30-21-44-42(48-38(30)50(3)49-37)45-28-11-10-26-14-16-51(22-27(26)20-28)34(54)23-59-19-18-58-17-15-43-31-9-5-8-29-35(31)41(57)52(40(29)56)32-12-13-33(53)46-39(32)55/h4-11,20-21,32,43H,12-19,22-23H2,1-3H3,(H,47,49)(H,44,45,48)(H,46,53,55).

What are the key properties of 4-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 800.88 g/mol, XLogP of 3.90, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166546010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).