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

C21H29F3N8O3 — CID 155270127

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

4-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155270127) has the molecular formula C21H29F3N8O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• PubChem CID: 155270127
• Molecular Formula: C21H29F3N8O3
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.23
• IUPAC Name: 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• SMILES: CN1CCN(c2nc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)co2)CC1
• InChI: InChI=1S/C21H29F3N8O3/c1-30-7-9-32(10-8-30)20-28-16(13-35-20)27-19-26-12-15(21(22,23)24)18(29-19)25-4-2-5-31-6-3-11-34-14-17(31)33/h12-13H,2-11,14H2,1H3,(H2,25,26,27,29)
• InChIKey: IBPLHQZNKNRMPI-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 111.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The IUPAC name of 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155270127) is 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

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

The canonical SMILES for 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CN1CCN(c2nc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)co2)CC1.

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

The InChIKey is IBPLHQZNKNRMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N8O3/c1-30-7-9-32(10-8-30)20-28-16(13-35-20)27-19-26-12-15(21(22,23)24)18(29-19)25-4-2-5-31-6-3-11-34-14-17(31)33/h12-13H,2-11,14H2,1H3,(H2,25,26,27,29).

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

4-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 498.51 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155270127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).