4-[9-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]nonylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C52H63N11O6 — CID 175371980

About 4-[9-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]nonylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[9-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]nonylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175371980) has the molecular formula C52H63N11O6 and a molecular weight of 938.15 g/mol. Its IUPAC name is 4-[9-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]nonylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[9-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]nonylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 175371980
• Molecular Formula: C52H63N11O6
• Molecular Weight: 938.15 g/mol
• Exact Mass: 937.50
• IUPAC Name: 4-[9-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]nonylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)CCCN2CCN(CCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1
• InChI: InChI=1S/C52H63N11O6/c53-48-46-47(36-20-22-39(23-21-36)69-38-15-7-6-8-16-38)58-63(49(46)56-35-55-48)37-14-12-29-61(34-37)44(65)19-13-28-60-32-30-59(31-33-60)27-10-5-3-1-2-4-9-26-54-41-18-11-17-40-45(41)52(68)62(51(40)67)42-24-25-43(64)57-50(42)66/h6-8,11,15-18,20-23,35,37,42,54H,1-5,9-10,12-14,19,24-34H2,(H2,53,55,56)(H,57,64,66)
• InChIKey: AKVPUJWGDNKYDF-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 201.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.15
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
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-[9-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]nonylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[9-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]nonylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175371980) is 4-[9-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]nonylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[9-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]nonylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[9-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]nonylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)CCCN2CCN(CCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1.

What is the InChIKey of 4-[9-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]nonylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is AKVPUJWGDNKYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63N11O6/c53-48-46-47(36-20-22-39(23-21-36)69-38-15-7-6-8-16-38)58-63(49(46)56-35-55-48)37-14-12-29-61(34-37)44(65)19-13-28-60-32-30-59(31-33-60)27-10-5-3-1-2-4-9-26-54-41-18-11-17-40-45(41)52(68)62(51(40)67)42-24-25-43(64)57-50(42)66/h6-8,11,15-18,20-23,35,37,42,54H,1-5,9-10,12-14,19,24-34H2,(H2,53,55,56)(H,57,64,66).

What are the key properties of 4-[9-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]nonylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[9-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]nonylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 938.15 g/mol, XLogP of 6.67, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]nonylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175371980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).