1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone

C27H24F4N6O2 — CID 167090375

About 1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone

1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone (PubChem CID 167090375) has the molecular formula C27H24F4N6O2 and a molecular weight of 540.52 g/mol. Its IUPAC name is 1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone
• PubChem CID: 167090375
• Molecular Formula: C27H24F4N6O2
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.19
• IUPAC Name: 1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CC[C@H](Oc2cc(-c3ccc(F)cc3)cc3c(N[C@H](C)c4cnc(C(F)(F)F)nc4)ncnc23)C1
• InChI: InChI=1S/C27H24F4N6O2/c1-15(19-11-32-26(33-12-19)27(29,30)31)36-25-22-9-18(17-3-5-20(28)6-4-17)10-23(24(22)34-14-35-25)39-21-7-8-37(13-21)16(2)38/h3-6,9-12,14-15,21H,7-8,13H2,1-2H3,(H,34,35,36)/t15-,21+/m1/s1
• InChIKey: RBQFIZLIMSYZLG-VFNWGFHPSA-N
• XLogP: 5.42
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• 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 1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone (CID 167090375) is 1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](Oc2cc(-c3ccc(F)cc3)cc3c(N[C@H](C)c4cnc(C(F)(F)F)nc4)ncnc23)C1.

What is the InChIKey of 1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone?

The InChIKey is RBQFIZLIMSYZLG-VFNWGFHPSA-N. The full InChI is InChI=1S/C27H24F4N6O2/c1-15(19-11-32-26(33-12-19)27(29,30)31)36-25-22-9-18(17-3-5-20(28)6-4-17)10-23(24(22)34-14-35-25)39-21-7-8-37(13-21)16(2)38/h3-6,9-12,14-15,21H,7-8,13H2,1-2H3,(H,34,35,36)/t15-,21+/m1/s1.

What are the key properties of 1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone?

1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone has a molecular weight of 540.52 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 167090375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).