2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone

C27H24F4N6O2 — CID 155340197

About 2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone

2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone (PubChem CID 155340197) has the molecular formula C27H24F4N6O2 and a molecular weight of 540.52 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone
• PubChem CID: 155340197
• Molecular Formula: C27H24F4N6O2
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.19
• IUPAC Name: 2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone
• SMILES: CC(Nc1ncnc2c(OCC(=O)N3CCCC3)cc(-c3ccc(F)cc3)cc12)c1cnc(C(F)(F)F)nc1
• InChI: InChI=1S/C27H24F4N6O2/c1-16(19-12-32-26(33-13-19)27(29,30)31)36-25-21-10-18(17-4-6-20(28)7-5-17)11-22(24(21)34-15-35-25)39-14-23(38)37-8-2-3-9-37/h4-7,10-13,15-16H,2-3,8-9,14H2,1H3,(H,34,35,36)
• InChIKey: YJISRILTNWGIKT-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone (CID 155340197) is 2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone is CC(Nc1ncnc2c(OCC(=O)N3CCCC3)cc(-c3ccc(F)cc3)cc12)c1cnc(C(F)(F)F)nc1.

What is the InChIKey of 2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone?

The InChIKey is YJISRILTNWGIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6O2/c1-16(19-12-32-26(33-13-19)27(29,30)31)36-25-21-10-18(17-4-6-20(28)7-5-17)11-22(24(21)34-15-35-25)39-14-23(38)37-8-2-3-9-37/h4-7,10-13,15-16H,2-3,8-9,14H2,1H3,(H,34,35,36).

What are the key properties of 2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone?

2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone has a molecular weight of 540.52 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 155340197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).