5-[1-[[1-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C52H59N11O6 — CID 167479396

About 5-[1-[[1-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[1-[[1-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167479396) has the molecular formula C52H59N11O6 and a molecular weight of 934.11 g/mol. Its IUPAC name is 5-[1-[[1-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[1-[[1-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167479396
• Molecular Formula: C52H59N11O6
• Molecular Weight: 934.11 g/mol
• Exact Mass: 933.46
• IUPAC Name: 5-[1-[[1-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C2CCN(C(=O)N3CCC(CN4CCC(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)C1
• InChI: InChI=1S/C52H59N11O6/c53-47-45-46(35-8-11-40(12-9-35)69-39-6-2-1-3-7-39)57-63(48(45)55-32-54-47)38-5-4-22-61(31-38)37-20-27-60(28-21-37)52(68)59-25-16-33(17-26-59)30-58-23-18-34(19-24-58)36-10-13-41-42(29-36)51(67)62(50(41)66)43-14-15-44(64)56-49(43)65/h1-3,6-13,29,32-34,37-38,43H,4-5,14-28,30-31H2,(H2,53,54,55)(H,56,64,65)
• InChIKey: OTZVXSPUXYKJJF-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 192.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.11
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[1-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[1-[[1-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167479396) is 5-[1-[[1-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[1-[[1-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[1-[[1-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C2CCN(C(=O)N3CCC(CN4CCC(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)C1.

What is the InChIKey of 5-[1-[[1-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is OTZVXSPUXYKJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59N11O6/c53-47-45-46(35-8-11-40(12-9-35)69-39-6-2-1-3-7-39)57-63(48(45)55-32-54-47)38-5-4-22-61(31-38)37-20-27-60(28-21-37)52(68)59-25-16-33(17-26-59)30-58-23-18-34(19-24-58)36-10-13-41-42(29-36)51(67)62(50(41)66)43-14-15-44(64)56-49(43)65/h1-3,6-13,29,32-34,37-38,43H,4-5,14-28,30-31H2,(H2,53,54,55)(H,56,64,65).

What are the key properties of 5-[1-[[1-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[1-[[1-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 934.11 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[1-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167479396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).