1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea

C26H24F4N6O — CID 11191490

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea (PubChem CID 11191490) has the molecular formula C26H24F4N6O and a molecular weight of 512.51 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
• PubChem CID: 11191490
• Molecular Formula: C26H24F4N6O
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.19
• IUPAC Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
• SMILES: O=C(Nc1cccc(C#Cc2cnc(NCCN3CCCC3)nc2)c1)Nc1cc(C(F)(F)F)ccc1F
• InChI: InChI=1S/C26H24F4N6O/c27-22-9-8-20(26(28,29)30)15-23(22)35-25(37)34-21-5-3-4-18(14-21)6-7-19-16-32-24(33-17-19)31-10-13-36-11-1-2-12-36/h3-5,8-9,14-17H,1-2,10-13H2,(H,31,32,33)(H2,34,35,37)
• InChIKey: UKBLNFRECSRJEO-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea (CID 11191490) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea.

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

The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea is O=C(Nc1cccc(C#Cc2cnc(NCCN3CCCC3)nc2)c1)Nc1cc(C(F)(F)F)ccc1F.

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

The InChIKey is UKBLNFRECSRJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6O/c27-22-9-8-20(26(28,29)30)15-23(22)35-25(37)34-21-5-3-4-18(14-21)6-7-19-16-32-24(33-17-19)31-10-13-36-11-1-2-12-36/h3-5,8-9,14-17H,1-2,10-13H2,(H,31,32,33)(H2,34,35,37).

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea has a molecular weight of 512.51 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea is sourced from PubChem (CID 11191490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).