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

C27H37F2N7O2 — CID 155269762

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

4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155269762) has the molecular formula C27H37F2N7O2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 155269762
• Molecular Formula: C27H37F2N7O2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.30
• IUPAC Name: 4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: CCc1cc(N2CC3CC2CN3C)ccc1Nc1ncc(C(F)F)c(NCCCN2CCOCCC2=O)n1
• InChI: InChI=1S/C27H37F2N7O2/c1-3-18-13-19(36-17-20-14-21(36)16-34(20)2)5-6-23(18)32-27-31-15-22(25(28)29)26(33-27)30-8-4-9-35-10-12-38-11-7-24(35)37/h5-6,13,15,20-21,25H,3-4,7-12,14,16-17H2,1-2H3,(H2,30,31,32,33)
• InChIKey: FHWNZEYDXVZMMA-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.66
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-[[5-(difluoromethyl)-2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155269762) is 4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

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

The canonical SMILES for 4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CCc1cc(N2CC3CC2CN3C)ccc1Nc1ncc(C(F)F)c(NCCCN2CCOCCC2=O)n1.

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

The InChIKey is FHWNZEYDXVZMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N7O2/c1-3-18-13-19(36-17-20-14-21(36)16-34(20)2)5-6-23(18)32-27-31-15-22(25(28)29)26(33-27)30-8-4-9-35-10-12-38-11-7-24(35)37/h5-6,13,15,20-21,25H,3-4,7-12,14,16-17H2,1-2H3,(H2,30,31,32,33).

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

4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 529.64 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155269762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).