N-[2-[2-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]propanamide

C51H62N10O8 — CID 167554858

About N-[2-[2-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]propanamide

N-[2-[2-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]propanamide (PubChem CID 167554858) has the molecular formula C51H62N10O8 and a molecular weight of 943.12 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]propanamide
• PubChem CID: 167554858
• Molecular Formula: C51H62N10O8
• Molecular Weight: 943.12 g/mol
• Exact Mass: 942.48
• IUPAC Name: N-[2-[2-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]propanamide
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(N2CCN(CCOCCOCCOCCNC(=O)CCc3cccc4c3C(=O)N(C3CCCNC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C51H62N10O8/c52-47-45-46(36-11-18-40(19-12-36)69-39-7-2-1-3-8-39)57-61(48(45)56-34-55-47)38-16-14-37(15-17-38)59-25-23-58(24-26-59)27-29-67-31-33-68-32-30-66-28-22-53-43(62)20-13-35-6-4-9-41-44(35)51(65)60(50(41)64)42-10-5-21-54-49(42)63/h1-4,6-9,11-12,18-19,34,37-38,42H,5,10,13-17,20-33H2,(H,53,62)(H,54,63)(H2,52,55,56)
• InChIKey: CWLGKYKLSRPXLO-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 208.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.12
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]propanamide?

The IUPAC name of N-[2-[2-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]propanamide (CID 167554858) is N-[2-[2-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]propanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]propanamide?

The canonical SMILES for N-[2-[2-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]propanamide is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(N2CCN(CCOCCOCCOCCNC(=O)CCc3cccc4c3C(=O)N(C3CCCNC3=O)C4=O)CC2)CC1.

What is the InChIKey of N-[2-[2-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]propanamide?

The InChIKey is CWLGKYKLSRPXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N10O8/c52-47-45-46(36-11-18-40(19-12-36)69-39-7-2-1-3-8-39)57-61(48(45)56-34-55-47)38-16-14-37(15-17-38)59-25-23-58(24-26-59)27-29-67-31-33-68-32-30-66-28-22-53-43(62)20-13-35-6-4-9-41-44(35)51(65)60(50(41)64)42-10-5-21-54-49(42)63/h1-4,6-9,11-12,18-19,34,37-38,42H,5,10,13-17,20-33H2,(H,53,62)(H,54,63)(H2,52,55,56).

What are the key properties of N-[2-[2-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]propanamide?

N-[2-[2-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]propanamide has a molecular weight of 943.12 g/mol, XLogP of 4.64, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]propanamide is sourced from PubChem (CID 167554858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).