1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea

C30H23F4N7O2 — CID 118596587

About 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea

1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596587) has the molecular formula C30H23F4N7O2 and a molecular weight of 589.55 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 118596587
• Molecular Formula: C30H23F4N7O2
• Molecular Weight: 589.55 g/mol
• Exact Mass: 589.18
• IUPAC Name: 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea
• SMILES: CCc1cncc(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cc(F)cnc4N)cc3)nc2)c1
• InChI: InChI=1S/C30H23F4N7O2/c1-2-17-9-19(13-36-12-17)24-8-5-20(30(32,33)34)10-26(24)41-28(42)40-22-15-38-29(39-16-22)43-23-6-3-18(4-7-23)25-11-21(31)14-37-27(25)35/h3-16H,2H2,1H3,(H2,35,37)(H2,40,41,42)
• InChIKey: GUKXWGNBMNSZDJ-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 127.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.55
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea (CID 118596587) is 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea is CCc1cncc(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cc(F)cnc4N)cc3)nc2)c1.

What is the InChIKey of 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea?

The InChIKey is GUKXWGNBMNSZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F4N7O2/c1-2-17-9-19(13-36-12-17)24-8-5-20(30(32,33)34)10-26(24)41-28(42)40-22-15-38-29(39-16-22)43-23-6-3-18(4-7-23)25-11-21(31)14-37-27(25)35/h3-16H,2H2,1H3,(H2,35,37)(H2,40,41,42).

What are the key properties of 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea?

1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 589.55 g/mol, XLogP of 7.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).