4-[3-[[2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

C27H36F3N7O2 — CID 155269710

About 4-[3-[[2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

4-[3-[[2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155269710) has the molecular formula C27H36F3N7O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 4-[3-[[2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• PubChem CID: 155269710
• Molecular Formula: C27H36F3N7O2
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.29
• IUPAC Name: 4-[3-[[2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• SMILES: CCc1cc(N2CC3CC2CN3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1
• InChI: InChI=1S/C27H36F3N7O2/c1-3-18-12-19(37-16-20-13-21(37)15-35(20)2)6-7-23(18)33-26-32-14-22(27(28,29)30)25(34-26)31-8-4-9-36-10-5-11-39-17-24(36)38/h6-7,12,14,20-21H,3-5,8-11,13,15-17H2,1-2H3,(H2,31,32,33,34)
• InChIKey: VZAHFHRMKMTPQP-UHFFFAOYSA-N
• XLogP: 3.74
• 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	3.74
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-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The IUPAC name of 4-[3-[[2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155269710) is 4-[3-[[2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

What is the SMILES notation for 4-[3-[[2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The canonical SMILES for 4-[3-[[2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CCc1cc(N2CC3CC2CN3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.

What is the InChIKey of 4-[3-[[2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The InChIKey is VZAHFHRMKMTPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N7O2/c1-3-18-12-19(37-16-20-13-21(37)15-35(20)2)6-7-23(18)33-26-32-14-22(27(28,29)30)25(34-26)31-8-4-9-36-10-5-11-39-17-24(36)38/h6-7,12,14,20-21H,3-5,8-11,13,15-17H2,1-2H3,(H2,31,32,33,34).

What are the key properties of 4-[3-[[2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

4-[3-[[2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 547.63 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155269710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).