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

C47H52N10O4 — CID 169016239

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

5-[3-[[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]azetidin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 169016239) has the molecular formula C47H52N10O4 and a molecular weight of 821.00 g/mol. Its IUPAC name is 5-[3-[[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]azetidin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]azetidin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 169016239
• Molecular Formula: C47H52N10O4
• Molecular Weight: 821.00 g/mol
• Exact Mass: 820.42
• IUPAC Name: 5-[3-[[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]azetidin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CC3(CCN(CC4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5)C6=O)C4)CC3)C2)CC1
• InChI: InChI=1S/C47H52N10O4/c48-43-41-42(31-6-10-37(11-7-31)61-36-4-2-1-3-5-36)52-57(44(41)51-29-50-43)32-14-18-54(19-15-32)35-23-47(24-35)16-20-53(21-17-47)26-30-27-55(28-30)33-8-12-38-39(22-33)46(60)56(45(38)59)34-9-13-40(58)49-25-34/h1-8,10-12,22,29-30,32,34-35H,9,13-21,23-28H2,(H,49,58)(H2,48,50,51)
• InChIKey: XUJXBRSOMKUMKU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 155.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.00
LogP ≤ 5	5.76
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-[[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]azetidin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]azetidin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione (CID 169016239) is 5-[3-[[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]azetidin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[3-[[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]azetidin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CC3(CCN(CC4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5)C6=O)C4)CC3)C2)CC1.

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

The InChIKey is XUJXBRSOMKUMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N10O4/c48-43-41-42(31-6-10-37(11-7-31)61-36-4-2-1-3-5-36)52-57(44(41)51-29-50-43)32-14-18-54(19-15-32)35-23-47(24-35)16-20-53(21-17-47)26-30-27-55(28-30)33-8-12-38-39(22-33)46(60)56(45(38)59)34-9-13-40(58)49-25-34/h1-8,10-12,22,29-30,32,34-35H,9,13-21,23-28H2,(H,49,58)(H2,48,50,51).

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

5-[3-[[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]azetidin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 821.00 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]azetidin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 169016239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).