5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H45FN10O5 — CID 166545987

About 5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166545987) has the molecular formula C44H45FN10O5 and a molecular weight of 812.91 g/mol. Its IUPAC name is 5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166545987
• Molecular Formula: C44H45FN10O5
• Molecular Weight: 812.91 g/mol
• Exact Mass: 812.36
• IUPAC Name: 5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc(C4CCN(C(=O)C5(F)CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)ncc12
• InChI: InChI=1S/C44H45FN10O5/c1-25-5-4-6-26(2)36(25)49-37-33-24-46-43(50-38(33)52(3)51-37)47-29-9-7-27(8-10-29)28-15-19-54(20-16-28)42(60)44(45)17-21-53(22-18-44)30-11-12-31-32(23-30)41(59)55(40(31)58)34-13-14-35(56)48-39(34)57/h4-12,23-24,28,34H,13-22H2,1-3H3,(H,49,51)(H,46,47,50)(H,48,56,57)
• InChIKey: HCRUHZJCFFMKHT-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 174.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.91
LogP ≤ 5	5.58
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-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166545987) is 5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc(C4CCN(C(=O)C5(F)CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)ncc12.

What is the InChIKey of 5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is HCRUHZJCFFMKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45FN10O5/c1-25-5-4-6-26(2)36(25)49-37-33-24-46-43(50-38(33)52(3)51-37)47-29-9-7-27(8-10-29)28-15-19-54(20-16-28)42(60)44(45)17-21-53(22-18-44)30-11-12-31-32(23-30)41(59)55(40(31)58)34-13-14-35(56)48-39(34)57/h4-12,23-24,28,34H,13-22H2,1-3H3,(H,49,51)(H,46,47,50)(H,48,56,57).

What are the key properties of 5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 812.91 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166545987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).