methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate

C28H24F4N6O4 — CID 175465266

About methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate

methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate (PubChem CID 175465266) has the molecular formula C28H24F4N6O4 and a molecular weight of 584.53 g/mol. Its IUPAC name is methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 175465266
• Molecular Formula: C28H24F4N6O4
• Molecular Weight: 584.53 g/mol
• Exact Mass: 584.18
• IUPAC Name: methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(NC(=O)COc2cc(-c3ccc(F)cc3)cc3c(NC(C)c4cnc(C(F)(F)F)nc4)ncnc23)CC1
• InChI: InChI=1S/C28H24F4N6O4/c1-15(18-11-33-25(34-12-18)28(30,31)32)37-24-20-9-17(16-3-5-19(29)6-4-16)10-21(23(20)35-14-36-24)42-13-22(39)38-27(7-8-27)26(40)41-2/h3-6,9-12,14-15H,7-8,13H2,1-2H3,(H,38,39)(H,35,36,37)
• InChIKey: QMOSAPDSZVMSGN-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.53
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate (CID 175465266) is methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate is COC(=O)C1(NC(=O)COc2cc(-c3ccc(F)cc3)cc3c(NC(C)c4cnc(C(F)(F)F)nc4)ncnc23)CC1.

What is the InChIKey of methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate?

The InChIKey is QMOSAPDSZVMSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6O4/c1-15(18-11-33-25(34-12-18)28(30,31)32)37-24-20-9-17(16-3-5-19(29)6-4-16)10-21(23(20)35-14-36-24)42-13-22(39)38-27(7-8-27)26(40)41-2/h3-6,9-12,14-15H,7-8,13H2,1-2H3,(H,38,39)(H,35,36,37).

What are the key properties of methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate?

methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate has a molecular weight of 584.53 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 175465266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).