4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

C28H40F3N7O2 — CID 155269671

About 4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155269671) has the molecular formula C28H40F3N7O2 and a molecular weight of 563.67 g/mol. Its IUPAC name is 4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• PubChem CID: 155269671
• Molecular Formula: C28H40F3N7O2
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.32
• IUPAC Name: 4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• SMILES: CCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)c(C(C)C)c2)CC1
• InChI: InChI=1S/C28H40F3N7O2/c1-4-36-12-14-37(15-13-36)21-7-8-24(22(17-21)20(2)3)34-27-33-18-23(28(29,30)31)26(35-27)32-9-5-10-38-11-6-16-40-19-25(38)39/h7-8,17-18,20H,4-6,9-16,19H2,1-3H3,(H2,32,33,34,35)
• InChIKey: UZJNMSFOSVYFAF-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	4.56
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-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The IUPAC name of 4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155269671) is 4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

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

The canonical SMILES for 4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)c(C(C)C)c2)CC1.

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

The InChIKey is UZJNMSFOSVYFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3N7O2/c1-4-36-12-14-37(15-13-36)21-7-8-24(22(17-21)20(2)3)34-27-33-18-23(28(29,30)31)26(35-27)32-9-5-10-38-11-6-16-40-19-25(38)39/h7-8,17-18,20H,4-6,9-16,19H2,1-3H3,(H2,32,33,34,35).

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

4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 563.67 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155269671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).