3-[5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H46N10O5 — CID 163674261

About 3-[5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 163674261) has the molecular formula C43H46N10O5 and a molecular weight of 782.91 g/mol. Its IUPAC name is 3-[5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 163674261
• Molecular Formula: C43H46N10O5
• Molecular Weight: 782.91 g/mol
• Exact Mass: 782.37
• IUPAC Name: 3-[5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CCN(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5O)C3)CC2)CC1
• InChI: InChI=1S/C43H46N10O5/c44-39-37-38(26-6-9-32(10-7-26)58-31-4-2-1-3-5-31)48-53(40(37)46-25-45-39)28-16-20-49(21-17-28)27-14-18-50(19-15-27)30-23-51(24-30)29-8-11-33-34(22-29)43(57)52(42(33)56)35-12-13-36(54)47-41(35)55/h1-11,22,25,27-28,30,35,42,56H,12-21,23-24H2,(H2,44,45,46)(H,47,54,55)
• InChIKey: JFGRVEXLNOOXIV-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 175.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.91
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 163674261) is 3-[5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CCN(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5O)C3)CC2)CC1.

What is the InChIKey of 3-[5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JFGRVEXLNOOXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N10O5/c44-39-37-38(26-6-9-32(10-7-26)58-31-4-2-1-3-5-31)48-53(40(37)46-25-45-39)28-16-20-49(21-17-28)27-14-18-50(19-15-27)30-23-51(24-30)29-8-11-33-34(22-29)43(57)52(42(33)56)35-12-13-36(54)47-41(35)55/h1-11,22,25,27-28,30,35,42,56H,12-21,23-24H2,(H2,44,45,46)(H,47,54,55).

What are the key properties of 3-[5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 782.91 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163674261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).