4-[3-[[2-[4-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C27H36F3N7O2 — CID 155269724

About 4-[3-[[2-[4-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[2-[4-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155269724) has the molecular formula C27H36F3N7O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 4-[3-[[2-[4-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[4-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 155269724
• Molecular Formula: C27H36F3N7O2
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.29
• IUPAC Name: 4-[3-[[2-[4-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: CCc1cc(N2CCN3CCC2C3)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1
• InChI: InChI=1S/C27H36F3N7O2/c1-2-19-16-20(37-12-11-35-10-6-21(37)18-35)4-5-23(19)33-26-32-17-22(27(28,29)30)25(34-26)31-8-3-9-36-13-15-39-14-7-24(36)38/h4-5,16-17,21H,2-3,6-15,18H2,1H3,(H2,31,32,33,34)
• InChIKey: CRTLEBFCZGNRKM-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[4-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[2-[4-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155269724) is 4-[3-[[2-[4-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

What is the SMILES notation for 4-[3-[[2-[4-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The canonical SMILES for 4-[3-[[2-[4-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CCc1cc(N2CCN3CCC2C3)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.

What is the InChIKey of 4-[3-[[2-[4-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The InChIKey is CRTLEBFCZGNRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N7O2/c1-2-19-16-20(37-12-11-35-10-6-21(37)18-35)4-5-23(19)33-26-32-17-22(27(28,29)30)25(34-26)31-8-3-9-36-13-15-39-14-7-24(36)38/h4-5,16-17,21H,2-3,6-15,18H2,1H3,(H2,31,32,33,34).

What are the key properties of 4-[3-[[2-[4-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

4-[3-[[2-[4-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 547.63 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[4-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155269724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).