1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one

C27H20FN3O2 — CID 58272324

About 1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one

1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one (PubChem CID 58272324) has the molecular formula C27H20FN3O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one
• PubChem CID: 58272324
• Molecular Formula: C27H20FN3O2
• Molecular Weight: 437.47 g/mol
• Exact Mass: 437.15
• IUPAC Name: 1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one
• SMILES: O=C(Cc1ccc(F)cc1)Cc1ccc(Oc2ncnc3[nH]c(-c4ccccc4)cc23)cc1
• InChI: InChI=1S/C27H20FN3O2/c28-21-10-6-18(7-11-21)14-22(32)15-19-8-12-23(13-9-19)33-27-24-16-25(20-4-2-1-3-5-20)31-26(24)29-17-30-27/h1-13,16-17H,14-15H2,(H,29,30,31)
• InChIKey: HUZSGFGFIRADSU-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.47
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one?

The IUPAC name of 1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one (CID 58272324) is 1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one.

What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one?

The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one is O=C(Cc1ccc(F)cc1)Cc1ccc(Oc2ncnc3[nH]c(-c4ccccc4)cc23)cc1.

What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one?

The InChIKey is HUZSGFGFIRADSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O2/c28-21-10-6-18(7-11-21)14-22(32)15-19-8-12-23(13-9-19)33-27-24-16-25(20-4-2-1-3-5-20)31-26(24)29-17-30-27/h1-13,16-17H,14-15H2,(H,29,30,31).

What are the key properties of 1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one?

1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one has a molecular weight of 437.47 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one is sourced from PubChem (CID 58272324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).