N-[3-[[2-[4-(2-cyclopropyloxyethoxy)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C26H24FN5O4 — CID 90469418

About N-[3-[[2-[4-(2-cyclopropyloxyethoxy)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-[[2-[4-(2-cyclopropyloxyethoxy)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 90469418) has the molecular formula C26H24FN5O4 and a molecular weight of 489.51 g/mol. Its IUPAC name is N-[3-[[2-[4-(2-cyclopropyloxyethoxy)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[4-(2-cyclopropyloxyethoxy)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• PubChem CID: 90469418
• Molecular Formula: C26H24FN5O4
• Molecular Weight: 489.51 g/mol
• Exact Mass: 489.18
• IUPAC Name: N-[3-[[2-[4-(2-cyclopropyloxyethoxy)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCOC4CC4)c(F)c3)nc3[nH]ccc23)c1
• InChI: InChI=1S/C26H24FN5O4/c1-2-23(33)29-16-4-3-5-19(14-16)36-25-20-10-11-28-24(20)31-26(32-25)30-17-6-9-22(21(27)15-17)35-13-12-34-18-7-8-18/h2-6,9-11,14-15,18H,1,7-8,12-13H2,(H,29,33)(H2,28,30,31,32)
• InChIKey: DOZWSBZPGRNBBN-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 110.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.51
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(2-cyclopropyloxyethoxy)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[4-(2-cyclopropyloxyethoxy)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 90469418) is N-[3-[[2-[4-(2-cyclopropyloxyethoxy)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[4-(2-cyclopropyloxyethoxy)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[4-(2-cyclopropyloxyethoxy)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCOC4CC4)c(F)c3)nc3[nH]ccc23)c1.

What is the InChIKey of N-[3-[[2-[4-(2-cyclopropyloxyethoxy)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The InChIKey is DOZWSBZPGRNBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O4/c1-2-23(33)29-16-4-3-5-19(14-16)36-25-20-10-11-28-24(20)31-26(32-25)30-17-6-9-22(21(27)15-17)35-13-12-34-18-7-8-18/h2-6,9-11,14-15,18H,1,7-8,12-13H2,(H,29,33)(H2,28,30,31,32).

What are the key properties of N-[3-[[2-[4-(2-cyclopropyloxyethoxy)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

N-[3-[[2-[4-(2-cyclopropyloxyethoxy)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 489.51 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[4-(2-cyclopropyloxyethoxy)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 90469418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).