3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C52H61N11O5 — CID 167479744

About 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167479744) has the molecular formula C52H61N11O5 and a molecular weight of 920.13 g/mol. Its IUPAC name is 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167479744
• Molecular Formula: C52H61N11O5
• Molecular Weight: 920.13 g/mol
• Exact Mass: 919.49
• IUPAC Name: 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C2CCN(C(=O)N3CCC(CN4CCC(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)C1
• InChI: InChI=1S/C52H61N11O5/c53-48-46-47(36-8-11-42(12-9-36)68-41-6-2-1-3-7-41)57-63(49(46)55-33-54-48)40-5-4-22-61(32-40)39-20-27-60(28-21-39)52(67)59-25-16-34(17-26-59)30-58-23-18-35(19-24-58)37-10-13-43-38(29-37)31-62(51(43)66)44-14-15-45(64)56-50(44)65/h1-3,6-13,29,33-35,39-40,44H,4-5,14-28,30-32H2,(H2,53,54,55)(H,56,64,65)
• InChIKey: YEDRZYLMMZSHGQ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 175.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.13
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
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 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167479744) is 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C2CCN(C(=O)N3CCC(CN4CCC(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)C1.

What is the InChIKey of 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YEDRZYLMMZSHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61N11O5/c53-48-46-47(36-8-11-42(12-9-36)68-41-6-2-1-3-7-41)57-63(49(46)55-33-54-48)40-5-4-22-61(32-40)39-20-27-60(28-21-39)52(67)59-25-16-34(17-26-59)30-58-23-18-35(19-24-58)37-10-13-43-38(29-37)31-62(51(43)66)44-14-15-45(64)56-50(44)65/h1-3,6-13,29,33-35,39-40,44H,4-5,14-28,30-32H2,(H2,53,54,55)(H,56,64,65).

What are the key properties of 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 920.13 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167479744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).