3-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid

C26H29F4N5O4 — CID 44527986

About 3-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid

3-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527986) has the molecular formula C26H29F4N5O4 and a molecular weight of 551.54 g/mol. Its IUPAC name is 3-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527986
• Molecular Formula: C26H29F4N5O4
• Molecular Weight: 551.54 g/mol
• Exact Mass: 551.22
• IUPAC Name: 3-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(NCCC(=O)NCCOc2ccccc2)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28FN5O2.C2HF3O2/c1-18-17-22(30-24(29-18)28-13-11-19-7-9-20(25)10-8-19)26-14-12-23(31)27-15-16-32-21-5-3-2-4-6-21;3-2(4,5)1(6)7/h2-10,17H,11-16H2,1H3,(H,27,31)(H2,26,28,29,30);(H,6,7)
• InChIKey: CGLCHGOAKCHJKR-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid (CID 44527986) is 3-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid is Cc1cc(NCCC(=O)NCCOc2ccccc2)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is CGLCHGOAKCHJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2.C2HF3O2/c1-18-17-22(30-24(29-18)28-13-11-19-7-9-20(25)10-8-19)26-14-12-23(31)27-15-16-32-21-5-3-2-4-6-21;3-2(4,5)1(6)7/h2-10,17H,11-16H2,1H3,(H,27,31)(H2,26,28,29,30);(H,6,7).

What are the key properties of 3-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid?

3-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 551.54 g/mol, XLogP of 4.21, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).