3-[3-methyl-2-oxo-5-[2-[2-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]ethoxy]ethyl]benzimidazol-1-yl]piperidine-2,6-dione

C40H47F3N10O4 — CID 163540969

About 3-[3-methyl-2-oxo-5-[2-[2-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]ethoxy]ethyl]benzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-2-oxo-5-[2-[2-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]ethoxy]ethyl]benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 163540969) has the molecular formula C40H47F3N10O4 and a molecular weight of 788.88 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-5-[2-[2-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]ethoxy]ethyl]benzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-2-oxo-5-[2-[2-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]ethoxy]ethyl]benzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 163540969
• Molecular Formula: C40H47F3N10O4
• Molecular Weight: 788.88 g/mol
• Exact Mass: 788.37
• IUPAC Name: 3-[3-methyl-2-oxo-5-[2-[2-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]ethoxy]ethyl]benzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCOCCN3CC(N4CCN(Cc5ccc(-c6c[nH]c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)C3)cc21
• InChI: InChI=1S/C40H47F3N10O4/c1-49-34-20-26(4-7-32(34)53(39(49)56)33-8-9-35(54)47-37(33)55)10-18-57-19-17-51-24-29(25-51)52-15-13-50(14-16-52)23-27-2-5-28(6-3-27)30-21-45-36-31(30)22-46-38(48-36)44-12-11-40(41,42)43/h2-7,20-22,29,33H,8-19,23-25H2,1H3,(H,47,54,55)(H2,44,45,46,48)
• InChIKey: FBBGUEZSIMTEHU-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 145.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.88
LogP ≤ 5	3.68
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-[3-methyl-2-oxo-5-[2-[2-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]ethoxy]ethyl]benzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-2-oxo-5-[2-[2-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]ethoxy]ethyl]benzimidazol-1-yl]piperidine-2,6-dione (CID 163540969) is 3-[3-methyl-2-oxo-5-[2-[2-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]ethoxy]ethyl]benzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-methyl-2-oxo-5-[2-[2-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]ethoxy]ethyl]benzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-methyl-2-oxo-5-[2-[2-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]ethoxy]ethyl]benzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCOCCN3CC(N4CCN(Cc5ccc(-c6c[nH]c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)C3)cc21.

What is the InChIKey of 3-[3-methyl-2-oxo-5-[2-[2-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]ethoxy]ethyl]benzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is FBBGUEZSIMTEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F3N10O4/c1-49-34-20-26(4-7-32(34)53(39(49)56)33-8-9-35(54)47-37(33)55)10-18-57-19-17-51-24-29(25-51)52-15-13-50(14-16-52)23-27-2-5-28(6-3-27)30-21-45-36-31(30)22-46-38(48-36)44-12-11-40(41,42)43/h2-7,20-22,29,33H,8-19,23-25H2,1H3,(H,47,54,55)(H2,44,45,46,48).

What are the key properties of 3-[3-methyl-2-oxo-5-[2-[2-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]ethoxy]ethyl]benzimidazol-1-yl]piperidine-2,6-dione?

3-[3-methyl-2-oxo-5-[2-[2-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]ethoxy]ethyl]benzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 788.88 g/mol, XLogP of 3.68, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-2-oxo-5-[2-[2-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]ethoxy]ethyl]benzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 163540969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).