3-[6-[4-[2-[4-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H56N10O4 — CID 170158426

About 3-[6-[4-[2-[4-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[2-[4-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170158426) has the molecular formula C48H56N10O4 and a molecular weight of 837.04 g/mol. Its IUPAC name is 3-[6-[4-[2-[4-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[2-[4-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170158426
• Molecular Formula: C48H56N10O4
• Molecular Weight: 837.04 g/mol
• Exact Mass: 836.45
• IUPAC Name: 3-[6-[4-[2-[4-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(CC2CCN(CCC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)C1
• InChI: InChI=1S/C48H56N10O4/c49-45-43-44(34-8-11-39(12-9-34)62-38-6-2-1-3-7-38)53-58(46(43)51-31-50-45)37-5-4-21-55(30-37)28-33-17-23-54(24-18-33)22-16-32-19-25-56(26-20-32)36-10-13-40-35(27-36)29-57(48(40)61)41-14-15-42(59)52-47(41)60/h1-3,6-13,27,31-33,37,41H,4-5,14-26,28-30H2,(H2,49,50,51)(H,52,59,60)/t37-,41?/m1/s1
• InChIKey: FPQNMRUXCHSUOL-CYUWIZFFSA-N
• XLogP: 6.28
• TPSA: 155.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.04
LogP ≤ 5	6.28
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-[4-[2-[4-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[2-[4-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170158426) is 3-[6-[4-[2-[4-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[2-[4-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[2-[4-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(CC2CCN(CCC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)C1.

What is the InChIKey of 3-[6-[4-[2-[4-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FPQNMRUXCHSUOL-CYUWIZFFSA-N. The full InChI is InChI=1S/C48H56N10O4/c49-45-43-44(34-8-11-39(12-9-34)62-38-6-2-1-3-7-38)53-58(46(43)51-31-50-45)37-5-4-21-55(30-37)28-33-17-23-54(24-18-33)22-16-32-19-25-56(26-20-32)36-10-13-40-35(27-36)29-57(48(40)61)41-14-15-42(59)52-47(41)60/h1-3,6-13,27,31-33,37,41H,4-5,14-26,28-30H2,(H2,49,50,51)(H,52,59,60)/t37-,41?/m1/s1.

What are the key properties of 3-[6-[4-[2-[4-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[2-[4-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 837.04 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[2-[4-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170158426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).