4-[3-[[2-[2-(difluoromethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C25H32F5N7O2 — CID 155269581

About 4-[3-[[2-[2-(difluoromethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[2-[2-(difluoromethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155269581) has the molecular formula C25H32F5N7O2 and a molecular weight of 557.57 g/mol. Its IUPAC name is 4-[3-[[2-[2-(difluoromethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[2-(difluoromethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 155269581
• Molecular Formula: C25H32F5N7O2
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.25
• IUPAC Name: 4-[3-[[2-[2-(difluoromethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)c(C(F)F)c2)CC1
• InChI: InChI=1S/C25H32F5N7O2/c1-35-8-10-36(11-9-35)17-3-4-20(18(15-17)22(26)27)33-24-32-16-19(25(28,29)30)23(34-24)31-6-2-7-37-12-14-39-13-5-21(37)38/h3-4,15-16,22H,2,5-14H2,1H3,(H2,31,32,33,34)
• InChIKey: KSKQLJXJWHVGDA-UHFFFAOYSA-N
• XLogP: 3.98
• 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	557.57
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-(difluoromethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[2-[2-(difluoromethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155269581) is 4-[3-[[2-[2-(difluoromethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

What is the SMILES notation for 4-[3-[[2-[2-(difluoromethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The canonical SMILES for 4-[3-[[2-[2-(difluoromethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)c(C(F)F)c2)CC1.

What is the InChIKey of 4-[3-[[2-[2-(difluoromethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The InChIKey is KSKQLJXJWHVGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F5N7O2/c1-35-8-10-36(11-9-35)17-3-4-20(18(15-17)22(26)27)33-24-32-16-19(25(28,29)30)23(34-24)31-6-2-7-37-12-14-39-13-5-21(37)38/h3-4,15-16,22H,2,5-14H2,1H3,(H2,31,32,33,34).

What are the key properties of 4-[3-[[2-[2-(difluoromethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

4-[3-[[2-[2-(difluoromethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 557.57 g/mol, XLogP of 3.98, 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-(difluoromethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155269581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).