1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C28H30F3N7O — CID 123481441

About 1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 123481441) has the molecular formula C28H30F3N7O and a molecular weight of 537.59 g/mol. Its IUPAC name is 1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 123481441
• Molecular Formula: C28H30F3N7O
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.25
• IUPAC Name: 1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: CCN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc(N)cc4C)ccn3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H30F3N7O/c1-3-37-10-12-38(13-11-37)18-22-6-7-23(16-24(22)28(29,30)31)35-27(39)36-26-15-20(8-9-33-26)4-5-21-17-34-25(32)14-19(21)2/h6-9,14-17H,3,10-13,18H2,1-2H3,(H2,32,34)(H2,33,35,36,39)
• InChIKey: JETNTYSPRMOZAU-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 99.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 123481441) is 1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CCN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc(N)cc4C)ccn3)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The InChIKey is JETNTYSPRMOZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O/c1-3-37-10-12-38(13-11-37)18-22-6-7-23(16-24(22)28(29,30)31)35-27(39)36-26-15-20(8-9-33-26)4-5-21-17-34-25(32)14-19(21)2/h6-9,14-17H,3,10-13,18H2,1-2H3,(H2,32,34)(H2,33,35,36,39).

What are the key properties of 1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 537.59 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 123481441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).