5-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C41H41ClN8O6 — CID 135157101

About 5-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 135157101) has the molecular formula C41H41ClN8O6 and a molecular weight of 777.28 g/mol. Its IUPAC name is 5-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 135157101
• Molecular Formula: C41H41ClN8O6
• Molecular Weight: 777.28 g/mol
• Exact Mass: 776.28
• IUPAC Name: 5-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(OCCOCCN4CCN(Cc5ccc(-c6cc7c(NCc8ccccc8Cl)ncnc7[nH]6)cc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C41H41ClN8O6/c42-33-4-2-1-3-28(33)23-43-37-32-22-34(46-38(32)45-25-44-37)27-7-5-26(6-8-27)24-49-15-13-48(14-16-49)17-18-55-19-20-56-29-9-10-30-31(21-29)41(54)50(40(30)53)35-11-12-36(51)47-39(35)52/h1-10,21-22,25,35H,11-20,23-24H2,(H,47,51,52)(H2,43,44,45,46)
• InChIKey: XAWPRJLXSALICU-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 162.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.28
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 5-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 135157101) is 5-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(OCCOCCN4CCN(Cc5ccc(-c6cc7c(NCc8ccccc8Cl)ncnc7[nH]6)cc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is XAWPRJLXSALICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClN8O6/c42-33-4-2-1-3-28(33)23-43-37-32-22-34(46-38(32)45-25-44-37)27-7-5-26(6-8-27)24-49-15-13-48(14-16-49)17-18-55-19-20-56-29-9-10-30-31(21-29)41(54)50(40(30)53)35-11-12-36(51)47-39(35)52/h1-10,21-22,25,35H,11-20,23-24H2,(H,47,51,52)(H2,43,44,45,46).

What are the key properties of 5-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 777.28 g/mol, XLogP of 4.50, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 135157101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).