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

C22H31F3N8O2S — CID 155270254

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

4-[3-[[2-[[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155270254) has the molecular formula C22H31F3N8O2S and a molecular weight of 528.61 g/mol. Its IUPAC name is 4-[3-[[2-[[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-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)methyl]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• PubChem CID: 155270254
• Molecular Formula: C22H31F3N8O2S
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.22
• IUPAC Name: 4-[3-[[2-[[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• SMILES: CN1CCN(Cc2nc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)cs2)CC1
• InChI: InChI=1S/C22H31F3N8O2S/c1-31-7-9-32(10-8-31)13-18-28-17(15-36-18)29-21-27-12-16(22(23,24)25)20(30-21)26-4-2-5-33-6-3-11-35-14-19(33)34/h12,15H,2-11,13-14H2,1H3,(H2,26,27,29,30)
• InChIKey: NSNHVTBORJKXNS-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	2.49
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)methyl]-1,3-thiazol-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)methyl]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155270254) is 4-[3-[[2-[[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-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)methyl]-1,3-thiazol-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)methyl]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CN1CCN(Cc2nc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)cs2)CC1.

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

The InChIKey is NSNHVTBORJKXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N8O2S/c1-31-7-9-32(10-8-31)13-18-28-17(15-36-18)29-21-27-12-16(22(23,24)25)20(30-21)26-4-2-5-33-6-3-11-35-14-19(33)34/h12,15H,2-11,13-14H2,1H3,(H2,26,27,29,30).

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

4-[3-[[2-[[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 528.61 g/mol, XLogP of 2.49, 9 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)methyl]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155270254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).