2-[2-[4-[3-[2-(dimethylamino)ethylamino]oxiran-2-yl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide

C28H32F4N6O4 — CID 91331633

About 2-[2-[4-[3-[2-(dimethylamino)ethylamino]oxiran-2-yl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide

2-[2-[4-[3-[2-(dimethylamino)ethylamino]oxiran-2-yl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide (PubChem CID 91331633) has the molecular formula C28H32F4N6O4 and a molecular weight of 592.59 g/mol. Its IUPAC name is 2-[2-[4-[3-[2-(dimethylamino)ethylamino]oxiran-2-yl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[2-[4-[3-[2-(dimethylamino)ethylamino]oxiran-2-yl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide
• PubChem CID: 91331633
• Molecular Formula: C28H32F4N6O4
• Molecular Weight: 592.59 g/mol
• Exact Mass: 592.24
• IUPAC Name: 2-[2-[4-[3-[2-(dimethylamino)ethylamino]oxiran-2-yl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide
• SMILES: CCc1cccc(Oc2nc(Nc3cc(F)c(C4OC4NCCN(C)C)cc3OC)ncc2C(F)(F)F)c1C(=O)NC
• InChI: InChI=1S/C28H32F4N6O4/c1-6-15-8-7-9-20(22(15)24(39)33-2)41-25-17(28(30,31)32)14-35-27(37-25)36-19-13-18(29)16(12-21(19)40-5)23-26(42-23)34-10-11-38(3)4/h7-9,12-14,23,26,34H,6,10-11H2,1-5H3,(H,33,39)(H,35,36,37)
• InChIKey: GKMQXJFEDLRGDP-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 113.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-[2-(dimethylamino)ethylamino]oxiran-2-yl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide?

The IUPAC name of 2-[2-[4-[3-[2-(dimethylamino)ethylamino]oxiran-2-yl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide (CID 91331633) is 2-[2-[4-[3-[2-(dimethylamino)ethylamino]oxiran-2-yl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide.

What is the SMILES notation for 2-[2-[4-[3-[2-(dimethylamino)ethylamino]oxiran-2-yl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide?

The canonical SMILES for 2-[2-[4-[3-[2-(dimethylamino)ethylamino]oxiran-2-yl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide is CCc1cccc(Oc2nc(Nc3cc(F)c(C4OC4NCCN(C)C)cc3OC)ncc2C(F)(F)F)c1C(=O)NC.

What is the InChIKey of 2-[2-[4-[3-[2-(dimethylamino)ethylamino]oxiran-2-yl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide?

The InChIKey is GKMQXJFEDLRGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N6O4/c1-6-15-8-7-9-20(22(15)24(39)33-2)41-25-17(28(30,31)32)14-35-27(37-25)36-19-13-18(29)16(12-21(19)40-5)23-26(42-23)34-10-11-38(3)4/h7-9,12-14,23,26,34H,6,10-11H2,1-5H3,(H,33,39)(H,35,36,37).

What are the key properties of 2-[2-[4-[3-[2-(dimethylamino)ethylamino]oxiran-2-yl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide?

2-[2-[4-[3-[2-(dimethylamino)ethylamino]oxiran-2-yl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide has a molecular weight of 592.59 g/mol, XLogP of 4.65, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[3-[2-(dimethylamino)ethylamino]oxiran-2-yl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide is sourced from PubChem (CID 91331633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).