4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

C25H36F2N8O2 — CID 155270441

About 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155270441) has the molecular formula C25H36F2N8O2 and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

• Compound Name: 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• PubChem CID: 155270441
• Molecular Formula: C25H36F2N8O2
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.29
• IUPAC Name: 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• SMILES: Cc1nn(C2CC3CCC(C2)N3C)cc1Nc1ncc(C(F)F)c(NCCCN2CCCOCC2=O)n1
• InChI: InChI=1S/C25H36F2N8O2/c1-16-21(14-35(32-16)19-11-17-5-6-18(12-19)33(17)2)30-25-29-13-20(23(26)27)24(31-25)28-7-3-8-34-9-4-10-37-15-22(34)36/h13-14,17-19,23H,3-12,15H2,1-2H3,(H2,28,29,30,31)
• InChIKey: ZBGDZMJWVSURQD-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The IUPAC name of 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155270441) is 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

What is the SMILES notation for 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The canonical SMILES for 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is Cc1nn(C2CC3CCC(C2)N3C)cc1Nc1ncc(C(F)F)c(NCCCN2CCCOCC2=O)n1.

What is the InChIKey of 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The InChIKey is ZBGDZMJWVSURQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2N8O2/c1-16-21(14-35(32-16)19-11-17-5-6-18(12-19)33(17)2)30-25-29-13-20(23(26)27)24(31-25)28-7-3-8-34-9-4-10-37-15-22(34)36/h13-14,17-19,23H,3-12,15H2,1-2H3,(H2,28,29,30,31).

What are the key properties of 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 518.61 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155270441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).