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

C28H37F2N7O2 — CID 155269739

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

4-[3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155269739) has the molecular formula C28H37F2N7O2 and a molecular weight of 541.65 g/mol. Its IUPAC name is 4-[3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 155269739
• Molecular Formula: C28H37F2N7O2
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.30
• IUPAC Name: 4-[3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: CN1CC2CC1CN2c1ccc(Nc2ncc(C(F)F)c(NCCCN3CCOCCC3=O)n2)c(C2CC2)c1
• InChI: InChI=1S/C28H37F2N7O2/c1-35-16-21-13-20(35)17-37(21)19-5-6-24(22(14-19)18-3-4-18)33-28-32-15-23(26(29)30)27(34-28)31-8-2-9-36-10-12-39-11-7-25(36)38/h5-6,14-15,18,20-21,26H,2-4,7-13,16-17H2,1H3,(H2,31,32,33,34)
• InChIKey: RYCIBIKHSJTTOT-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	3.98
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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155269739) is 4-[3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

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

The canonical SMILES for 4-[3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CN1CC2CC1CN2c1ccc(Nc2ncc(C(F)F)c(NCCCN3CCOCCC3=O)n2)c(C2CC2)c1.

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

The InChIKey is RYCIBIKHSJTTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N7O2/c1-35-16-21-13-20(35)17-37(21)19-5-6-24(22(14-19)18-3-4-18)33-28-32-15-23(26(29)30)27(34-28)31-8-2-9-36-10-12-39-11-7-25(36)38/h5-6,14-15,18,20-21,26H,2-4,7-13,16-17H2,1H3,(H2,31,32,33,34).

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

4-[3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 541.65 g/mol, XLogP of 3.98, 10 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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155269739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).