3-[4-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]phenyl]piperidine-2,6-dione

C49H59ClFN7O6 — CID 177212024

About 3-[4-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]phenyl]piperidine-2,6-dione

3-[4-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]phenyl]piperidine-2,6-dione (PubChem CID 177212024) has the molecular formula C49H59ClFN7O6 and a molecular weight of 896.50 g/mol. Its IUPAC name is 3-[4-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]phenyl]piperidine-2,6-dione
• PubChem CID: 177212024
• Molecular Formula: C49H59ClFN7O6
• Molecular Weight: 896.50 g/mol
• Exact Mass: 895.42
• IUPAC Name: 3-[4-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]phenyl]piperidine-2,6-dione
• SMILES: O=C1CCC(c2ccc(CCCOCCOCCOCCN3CCN(Cc4ccc(-c5cn(C6CCC(O)CC6)c6nc(Nc7cc(F)cc(Cl)c7)ncc56)cc4)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C49H59ClFN7O6/c50-38-28-39(51)30-40(29-38)53-49-52-31-44-45(33-58(47(44)55-49)41-11-13-42(59)14-12-41)37-9-5-35(6-10-37)32-57-19-17-56(18-20-57)21-23-63-25-27-64-26-24-62-22-1-2-34-3-7-36(8-4-34)43-15-16-46(60)54-48(43)61/h3-10,28-31,33,41-43,59H,1-2,11-27,32H2,(H,52,53,55)(H,54,60,61)
• InChIKey: KJJFWGBEDUSRCW-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 143.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.50
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 3-[4-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]phenyl]piperidine-2,6-dione (CID 177212024) is 3-[4-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]phenyl]piperidine-2,6-dione is O=C1CCC(c2ccc(CCCOCCOCCOCCN3CCN(Cc4ccc(-c5cn(C6CCC(O)CC6)c6nc(Nc7cc(F)cc(Cl)c7)ncc56)cc4)CC3)cc2)C(=O)N1.

What is the InChIKey of 3-[4-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]phenyl]piperidine-2,6-dione?

The InChIKey is KJJFWGBEDUSRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59ClFN7O6/c50-38-28-39(51)30-40(29-38)53-49-52-31-44-45(33-58(47(44)55-49)41-11-13-42(59)14-12-41)37-9-5-35(6-10-37)32-57-19-17-56(18-20-57)21-23-63-25-27-64-26-24-62-22-1-2-34-3-7-36(8-4-34)43-15-16-46(60)54-48(43)61/h3-10,28-31,33,41-43,59H,1-2,11-27,32H2,(H,52,53,55)(H,54,60,61).

What are the key properties of 3-[4-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]phenyl]piperidine-2,6-dione?

3-[4-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]phenyl]piperidine-2,6-dione has a molecular weight of 896.50 g/mol, XLogP of 7.43, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177212024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).