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

C53H62N12O6 — CID 167479762

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

5-[1-[3-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167479762) has the molecular formula C53H62N12O6 and a molecular weight of 963.16 g/mol. Its IUPAC name is 5-[1-[3-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[1-[3-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167479762
• Molecular Formula: C53H62N12O6
• Molecular Weight: 963.16 g/mol
• Exact Mass: 962.49
• IUPAC Name: 5-[1-[3-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C2CCN(C(=O)N3CCN(CCCN4CCC(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)C1
• InChI: InChI=1S/C53H62N12O6/c54-48-46-47(36-9-12-41(13-10-36)71-40-7-2-1-3-8-40)58-65(49(46)56-34-55-48)39-6-4-23-63(33-39)38-19-26-61(27-20-38)53(70)62-30-28-60(29-31-62)22-5-21-59-24-17-35(18-25-59)37-11-14-42-43(32-37)52(69)64(51(42)68)44-15-16-45(66)57-50(44)67/h1-3,7-14,32,34-35,38-39,44H,4-6,15-31,33H2,(H2,54,55,56)(H,57,66,67)
• InChIKey: NZECZILHBBZPBK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 195.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.16
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[1-[3-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167479762) is 5-[1-[3-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[1-[3-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C2CCN(C(=O)N3CCN(CCCN4CCC(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)C1.

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

The InChIKey is NZECZILHBBZPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62N12O6/c54-48-46-47(36-9-12-41(13-10-36)71-40-7-2-1-3-8-40)58-65(49(46)56-34-55-48)39-6-4-23-63(33-39)38-19-26-61(27-20-38)53(70)62-30-28-60(29-31-62)22-5-21-59-24-17-35(18-25-59)37-11-14-42-43(32-37)52(69)64(51(42)68)44-15-16-45(66)57-50(44)67/h1-3,7-14,32,34-35,38-39,44H,4-6,15-31,33H2,(H2,54,55,56)(H,57,66,67).

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

5-[1-[3-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 963.16 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167479762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).