1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea

C33H25F3N8O2 — CID 118596839

About 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea

1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596839) has the molecular formula C33H25F3N8O2 and a molecular weight of 622.61 g/mol. Its IUPAC name is 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 118596839
• Molecular Formula: C33H25F3N8O2
• Molecular Weight: 622.61 g/mol
• Exact Mass: 622.21
• IUPAC Name: 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1cnc(Oc2ccc(-c3cnn4ccc(N5CCC5)nc34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1ccccc1
• InChI: InChI=1S/C33H25F3N8O2/c34-33(35,36)23-9-12-26(21-5-2-1-3-6-21)28(17-23)41-31(45)40-24-18-37-32(38-19-24)46-25-10-7-22(8-11-25)27-20-39-44-16-13-29(42-30(27)44)43-14-4-15-43/h1-3,5-13,16-20H,4,14-15H2,(H2,40,41,45)
• InChIKey: UGFQFILPYHYNPL-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.61
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea (CID 118596839) is 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea is O=C(Nc1cnc(Oc2ccc(-c3cnn4ccc(N5CCC5)nc34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1ccccc1.

What is the InChIKey of 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea?

The InChIKey is UGFQFILPYHYNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N8O2/c34-33(35,36)23-9-12-26(21-5-2-1-3-6-21)28(17-23)41-31(45)40-24-18-37-32(38-19-24)46-25-10-7-22(8-11-25)27-20-39-44-16-13-29(42-30(27)44)43-14-4-15-43/h1-3,5-13,16-20H,4,14-15H2,(H2,40,41,45).

What are the key properties of 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea?

1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 622.61 g/mol, XLogP of 7.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).