5-[2-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione

C44H48N10O5 — CID 175980570

About 5-[2-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione

5-[2-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione (PubChem CID 175980570) has the molecular formula C44H48N10O5 and a molecular weight of 796.93 g/mol. Its IUPAC name is 5-[2-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione
• PubChem CID: 175980570
• Molecular Formula: C44H48N10O5
• Molecular Weight: 796.93 g/mol
• Exact Mass: 796.38
• IUPAC Name: 5-[2-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CN(C3CC4(CCN(c5ccc6c(c5)C(=O)N(C5CCONO5)C6=O)CC4)C3)C2)CC1
• InChI: InChI=1S/C44H48N10O5/c45-40-38-39(28-6-9-34(10-7-28)58-33-4-2-1-3-5-33)48-54(41(38)47-27-46-40)29-12-17-50(18-13-29)32-25-52(26-32)31-23-44(24-31)15-19-51(20-16-44)30-8-11-35-36(22-30)43(56)53(42(35)55)37-14-21-57-49-59-37/h1-11,22,27,29,31-32,37,49H,12-21,23-26H2,(H2,45,46,47)
• InChIKey: ASGQNKWGFYLGHV-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 156.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.93
LogP ≤ 5	5.42
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-[2-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione?

The IUPAC name of 5-[2-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione (CID 175980570) is 5-[2-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[2-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[2-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CN(C3CC4(CCN(c5ccc6c(c5)C(=O)N(C5CCONO5)C6=O)CC4)C3)C2)CC1.

What is the InChIKey of 5-[2-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione?

The InChIKey is ASGQNKWGFYLGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N10O5/c45-40-38-39(28-6-9-34(10-7-28)58-33-4-2-1-3-5-33)48-54(41(38)47-27-46-40)29-12-17-50(18-13-29)32-25-52(26-32)31-23-44(24-31)15-19-51(20-16-44)30-8-11-35-36(22-30)43(56)53(42(35)55)37-14-21-57-49-59-37/h1-11,22,27,29,31-32,37,49H,12-21,23-26H2,(H2,45,46,47).

What are the key properties of 5-[2-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione?

5-[2-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione has a molecular weight of 796.93 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 175980570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).