5-[3-[7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

C41H39N9O5 — CID 167206531

About 5-[3-[7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

5-[3-[7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (PubChem CID 167206531) has the molecular formula C41H39N9O5 and a molecular weight of 737.82 g/mol. Its IUPAC name is 5-[3-[7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
• PubChem CID: 167206531
• Molecular Formula: C41H39N9O5
• Molecular Weight: 737.82 g/mol
• Exact Mass: 737.31
• IUPAC Name: 5-[3-[7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC2(CC1)CN(C1CN(c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)C1)C2
• InChI: InChI=1S/C41H39N9O5/c42-36-34-35(24-6-9-29(10-7-24)55-28-4-2-1-3-5-28)46-50(37(34)44-23-43-36)25-14-16-41(17-15-25)21-48(22-41)27-19-47(20-27)26-8-11-30-31(18-26)40(54)49(39(30)53)32-12-13-33(51)45-38(32)52/h1-11,18,23,25,27,32H,12-17,19-22H2,(H2,42,43,44)(H,45,51,52)/t32-/m1/s1
• InChIKey: XUBWKGVGMOJADR-JGCGQSQUSA-N
• XLogP: 4.57
• TPSA: 168.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.82
LogP ≤ 5	4.57
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 5-[3-[7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

The IUPAC name of 5-[3-[7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (CID 167206531) is 5-[3-[7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

The canonical SMILES for 5-[3-[7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC2(CC1)CN(C1CN(c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)C1)C2.

What is the InChIKey of 5-[3-[7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

The InChIKey is XUBWKGVGMOJADR-JGCGQSQUSA-N. The full InChI is InChI=1S/C41H39N9O5/c42-36-34-35(24-6-9-29(10-7-24)55-28-4-2-1-3-5-28)46-50(37(34)44-23-43-36)25-14-16-41(17-15-25)21-48(22-41)27-19-47(20-27)26-8-11-30-31(18-26)40(54)49(39(30)53)32-12-13-33(51)45-38(32)52/h1-11,18,23,25,27,32H,12-17,19-22H2,(H2,42,43,44)(H,45,51,52)/t32-/m1/s1.

What are the key properties of 5-[3-[7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

5-[3-[7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione has a molecular weight of 737.82 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 167206531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).