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

C35H29F3N8O2 — CID 118596761

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

1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3,4-dimethylphenyl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596761) has the molecular formula C35H29F3N8O2 and a molecular weight of 650.67 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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 118596761
• Molecular Formula: C35H29F3N8O2
• Molecular Weight: 650.67 g/mol
• Exact Mass: 650.24
• IUPAC Name: 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3,4-dimethylphenyl)-5-(trifluoromethyl)phenyl]urea
• SMILES: Cc1ccc(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cnn5ccc(N6CCC6)nc45)cc3)nc2)cc1C
• InChI: InChI=1S/C35H29F3N8O2/c1-21-4-5-24(16-22(21)2)28-11-8-25(35(36,37)38)17-30(28)43-33(47)42-26-18-39-34(40-19-26)48-27-9-6-23(7-10-27)29-20-41-46-15-12-31(44-32(29)46)45-13-3-14-45/h4-12,15-20H,3,13-14H2,1-2H3,(H2,42,43,47)
• InChIKey: XXSURGJOMKXAKZ-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.67
LogP ≤ 5	8.14
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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-5-(trifluoromethyl)phenyl]urea (CID 118596761) is 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-5-(trifluoromethyl)phenyl]urea is Cc1ccc(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cnn5ccc(N6CCC6)nc45)cc3)nc2)cc1C.

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-(3,4-dimethylphenyl)-5-(trifluoromethyl)phenyl]urea?

The InChIKey is XXSURGJOMKXAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N8O2/c1-21-4-5-24(16-22(21)2)28-11-8-25(35(36,37)38)17-30(28)43-33(47)42-26-18-39-34(40-19-26)48-27-9-6-23(7-10-27)29-20-41-46-15-12-31(44-32(29)46)45-13-3-14-45/h4-12,15-20H,3,13-14H2,1-2H3,(H2,42,43,47).

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-(3,4-dimethylphenyl)-5-(trifluoromethyl)phenyl]urea?

1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3,4-dimethylphenyl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 650.67 g/mol, XLogP of 8.14, 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-(3,4-dimethylphenyl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).