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

C28H36F3N7O2 — CID 155269780

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

4-[3-[[2-[2-cyclopropyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155269780) has the molecular formula C28H36F3N7O2 and a molecular weight of 559.64 g/mol. Its IUPAC name is 4-[3-[[2-[2-cyclopropyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[2-cyclopropyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 155269780
• Molecular Formula: C28H36F3N7O2
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.29
• IUPAC Name: 4-[3-[[2-[2-cyclopropyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: CN1C[C@H]2C[C@@H]1CN2c1ccc(Nc2ncc(C(F)(F)F)c(NCCCN3CCOCCC3=O)n2)c(C2CC2)c1
• InChI: InChI=1S/C28H36F3N7O2/c1-36-16-21-13-20(36)17-38(21)19-5-6-24(22(14-19)18-3-4-18)34-27-33-15-23(28(29,30)31)26(35-27)32-8-2-9-37-10-12-40-11-7-25(37)39/h5-6,14-15,18,20-21H,2-4,7-13,16-17H2,1H3,(H2,32,33,34,35)/t20-,21-/m1/s1
• InChIKey: IZMCMSMKLGSEQB-NHCUHLMSSA-N
• XLogP: 4.06
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	4.06
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-cyclopropyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[2-[2-cyclopropyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155269780) is 4-[3-[[2-[2-cyclopropyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

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

The canonical SMILES for 4-[3-[[2-[2-cyclopropyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CN1C[C@H]2C[C@@H]1CN2c1ccc(Nc2ncc(C(F)(F)F)c(NCCCN3CCOCCC3=O)n2)c(C2CC2)c1.

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

The InChIKey is IZMCMSMKLGSEQB-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H36F3N7O2/c1-36-16-21-13-20(36)17-38(21)19-5-6-24(22(14-19)18-3-4-18)34-27-33-15-23(28(29,30)31)26(35-27)32-8-2-9-37-10-12-40-11-7-25(37)39/h5-6,14-15,18,20-21H,2-4,7-13,16-17H2,1H3,(H2,32,33,34,35)/t20-,21-/m1/s1.

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

4-[3-[[2-[2-cyclopropyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 559.64 g/mol, XLogP of 4.06, 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-cyclopropyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155269780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).