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

C26H34F5N7O2 — CID 155269629

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

4-[3-[[2-[2-(1,1-difluoroethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155269629) has the molecular formula C26H34F5N7O2 and a molecular weight of 571.60 g/mol. Its IUPAC name is 4-[3-[[2-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 155269629
• Molecular Formula: C26H34F5N7O2
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.27
• IUPAC Name: 4-[3-[[2-[2-(1,1-difluoroethyl)-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(C)(F)F)c2)CC1
• InChI: InChI=1S/C26H34F5N7O2/c1-25(27,28)19-16-18(37-11-9-36(2)10-12-37)4-5-21(19)34-24-33-17-20(26(29,30)31)23(35-24)32-7-3-8-38-13-15-40-14-6-22(38)39/h4-5,16-17H,3,6-15H2,1-2H3,(H2,32,33,34,35)
• InChIKey: OONGBTUKDLESGJ-UHFFFAOYSA-N
• XLogP: 4.15
• 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	571.60
LogP ≤ 5	4.15
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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155269629) is 4-[3-[[2-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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(C)(F)F)c2)CC1.

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

The InChIKey is OONGBTUKDLESGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F5N7O2/c1-25(27,28)19-16-18(37-11-9-36(2)10-12-37)4-5-21(19)34-24-33-17-20(26(29,30)31)23(35-24)32-7-3-8-38-13-15-40-14-6-22(38)39/h4-5,16-17H,3,6-15H2,1-2H3,(H2,32,33,34,35).

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

4-[3-[[2-[2-(1,1-difluoroethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 571.60 g/mol, XLogP of 4.15, 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-(1,1-difluoroethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155269629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).