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

C21H29F3N8O2S — CID 155270498

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

4-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155270498) has the molecular formula C21H29F3N8O2S and a molecular weight of 514.58 g/mol. Its IUPAC name is 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-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-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• PubChem CID: 155270498
• Molecular Formula: C21H29F3N8O2S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• SMILES: CN1CCN(c2ncc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)s2)CC1
• InChI: InChI=1S/C21H29F3N8O2S/c1-30-7-9-32(10-8-30)20-27-13-16(35-20)28-19-26-12-15(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,(H2,25,26,28,29)
• InChIKey: PJEINNQCIZWCHK-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	2.50
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-thiazol-5-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-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155270498) is 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-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-thiazol-5-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-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CN1CCN(c2ncc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)s2)CC1.

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

The InChIKey is PJEINNQCIZWCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N8O2S/c1-30-7-9-32(10-8-30)20-27-13-16(35-20)28-19-26-12-15(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,(H2,25,26,28,29).

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

4-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 514.58 g/mol, XLogP of 2.50, 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-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155270498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).