1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C40H27F7N10O2 — CID 87800805

About 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 87800805) has the molecular formula C40H27F7N10O2 and a molecular weight of 812.71 g/mol. Its IUPAC name is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 87800805
• Molecular Formula: C40H27F7N10O2
• Molecular Weight: 812.71 g/mol
• Exact Mass: 812.22
• IUPAC Name: 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: NC(=O)N(c1cccc(C#Cc2cnc(N)nc2)c1)c1cc(C(F)(F)F)ccc1F.Nc1ncc(C#Cc2cccc(NC(=O)Nc3ccccc3C(F)(F)F)c2)cn1
• InChI: InChI=1S/C20H13F4N5O.C20H14F3N5O/c21-16-7-6-14(20(22,23)24)9-17(16)29(19(26)30)15-3-1-2-12(8-15)4-5-13-10-27-18(25)28-11-13;21-20(22,23)16-6-1-2-7-17(16)28-19(29)27-15-5-3-4-13(10-15)8-9-14-11-25-18(24)26-12-14/h1-3,6-11H,(H2,26,30)(H2,25,27,28);1-7,10-12H,(H2,24,25,26)(H2,27,28,29)
• InChIKey: APXLSKVJCPTSLB-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 191.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.71
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 87800805) is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is NC(=O)N(c1cccc(C#Cc2cnc(N)nc2)c1)c1cc(C(F)(F)F)ccc1F.Nc1ncc(C#Cc2cccc(NC(=O)Nc3ccccc3C(F)(F)F)c2)cn1.

What is the InChIKey of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is APXLSKVJCPTSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5O.C20H14F3N5O/c21-16-7-6-14(20(22,23)24)9-17(16)29(19(26)30)15-3-1-2-12(8-15)4-5-13-10-27-18(25)28-11-13;21-20(22,23)16-6-1-2-7-17(16)28-19(29)27-15-5-3-4-13(10-15)8-9-14-11-25-18(24)26-12-14/h1-3,6-11H,(H2,26,30)(H2,25,27,28);1-7,10-12H,(H2,24,25,26)(H2,27,28,29).

What are the key properties of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?

1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 812.71 g/mol, XLogP of 7.95, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87800805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).