5-[3-[[3-[[(3S)-3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]azetidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H53N11O5 — CID 167479996

About 5-[3-[[3-[[(3S)-3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]azetidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[[3-[[(3S)-3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]azetidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167479996) has the molecular formula C48H53N11O5 and a molecular weight of 864.02 g/mol. Its IUPAC name is 5-[3-[[3-[[(3S)-3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]azetidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[[3-[[(3S)-3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]azetidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167479996
• Molecular Formula: C48H53N11O5
• Molecular Weight: 864.02 g/mol
• Exact Mass: 863.42
• IUPAC Name: 5-[3-[[3-[[(3S)-3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]azetidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C[C@@H]2CCN(CC3CN(CC4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)C3)C2)CC1
• InChI: InChI=1S/C48H53N11O5/c49-44-42-43(33-6-9-37(10-7-33)64-36-4-2-1-3-5-36)53-59(45(42)51-29-50-44)34-15-18-54(19-16-34)21-30-14-17-55(22-30)23-31-24-56(25-31)26-32-27-57(28-32)35-8-11-38-39(20-35)48(63)58(47(38)62)40-12-13-41(60)52-46(40)61/h1-11,20,29-32,34,40H,12-19,21-28H2,(H2,49,50,51)(H,52,60,61)/t30-,40?/m0/s1
• InChIKey: VXDPIRSPARIRDL-AYLNDXQWSA-N
• XLogP: 4.30
• TPSA: 175.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.02
LogP ≤ 5	4.30
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-[3-[[3-[[(3S)-3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]azetidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[[3-[[(3S)-3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]azetidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167479996) is 5-[3-[[3-[[(3S)-3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]azetidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[[3-[[(3S)-3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]azetidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[[3-[[(3S)-3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]azetidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C[C@@H]2CCN(CC3CN(CC4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)C3)C2)CC1.

What is the InChIKey of 5-[3-[[3-[[(3S)-3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]azetidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is VXDPIRSPARIRDL-AYLNDXQWSA-N. The full InChI is InChI=1S/C48H53N11O5/c49-44-42-43(33-6-9-37(10-7-33)64-36-4-2-1-3-5-36)53-59(45(42)51-29-50-44)34-15-18-54(19-16-34)21-30-14-17-55(22-30)23-31-24-56(25-31)26-32-27-57(28-32)35-8-11-38-39(20-35)48(63)58(47(38)62)40-12-13-41(60)52-46(40)61/h1-11,20,29-32,34,40H,12-19,21-28H2,(H2,49,50,51)(H,52,60,61)/t30-,40?/m0/s1.

What are the key properties of 5-[3-[[3-[[(3S)-3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]azetidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[[3-[[(3S)-3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]azetidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 864.02 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[3-[[(3S)-3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]azetidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167479996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).