5-[4-[3-[1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C49H54N10O6 — CID 170158489

About 5-[4-[3-[1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[3-[1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170158489) has the molecular formula C49H54N10O6 and a molecular weight of 879.04 g/mol. Its IUPAC name is 5-[4-[3-[1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[3-[1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170158489
• Molecular Formula: C49H54N10O6
• Molecular Weight: 879.04 g/mol
• Exact Mass: 878.42
• IUPAC Name: 5-[4-[3-[1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)N2CCC(CCCC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)C1
• InChI: InChI=1S/C49H54N10O6/c50-44-42-43(33-11-14-37(15-12-33)65-36-9-2-1-3-10-36)54-59(45(42)52-30-51-44)35-8-5-23-57(29-35)49(64)56-26-21-32(22-27-56)7-4-6-31-19-24-55(25-20-31)34-13-16-38-39(28-34)48(63)58(47(38)62)40-17-18-41(60)53-46(40)61/h1-3,9-16,28,30-32,35,40H,4-8,17-27,29H2,(H2,50,51,52)(H,53,60,61)/t35-,40?/m1/s1
• InChIKey: KLMDRZHBOKZABR-VGNHOSKZSA-N
• XLogP: 6.82
• TPSA: 189.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.04
LogP ≤ 5	6.82
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-[4-[3-[1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[3-[1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170158489) is 5-[4-[3-[1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[3-[1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[3-[1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)N2CCC(CCCC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)C1.

What is the InChIKey of 5-[4-[3-[1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is KLMDRZHBOKZABR-VGNHOSKZSA-N. The full InChI is InChI=1S/C49H54N10O6/c50-44-42-43(33-11-14-37(15-12-33)65-36-9-2-1-3-10-36)54-59(45(42)52-30-51-44)35-8-5-23-57(29-35)49(64)56-26-21-32(22-27-56)7-4-6-31-19-24-55(25-20-31)34-13-16-38-39(28-34)48(63)58(47(38)62)40-17-18-41(60)53-46(40)61/h1-3,9-16,28,30-32,35,40H,4-8,17-27,29H2,(H2,50,51,52)(H,53,60,61)/t35-,40?/m1/s1.

What are the key properties of 5-[4-[3-[1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[3-[1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 879.04 g/mol, XLogP of 6.82, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170158489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).