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

C22H31F3N8O3 — CID 155270102

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

4-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155270102) has the molecular formula C22H31F3N8O3 and a molecular weight of 512.54 g/mol. Its IUPAC name is 4-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 155270102
• Molecular Formula: C22H31F3N8O3
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.25
• IUPAC Name: 4-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: Cc1nc(N2CCN(C)CC2)oc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1
• InChI: InChI=1S/C22H31F3N8O3/c1-15-19(36-21(28-15)33-9-7-31(2)8-10-33)30-20-27-14-16(22(23,24)25)18(29-20)26-5-3-6-32-11-13-35-12-4-17(32)34/h14H,3-13H2,1-2H3,(H2,26,27,29,30)
• InChIKey: JFJDAJCLJNTCOT-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 111.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	2.34
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-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155270102) is 4-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

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

The canonical SMILES for 4-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is Cc1nc(N2CCN(C)CC2)oc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.

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

The InChIKey is JFJDAJCLJNTCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N8O3/c1-15-19(36-21(28-15)33-9-7-31(2)8-10-33)30-20-27-14-16(22(23,24)25)18(29-20)26-5-3-6-32-11-13-35-12-4-17(32)34/h14H,3-13H2,1-2H3,(H2,26,27,29,30).

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

4-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 512.54 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155270102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).