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

C22H31F3N8O2S — CID 155270473

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

4-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155270473) has the molecular formula C22H31F3N8O2S and a molecular weight of 528.61 g/mol. Its IUPAC name is 4-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-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-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• PubChem CID: 155270473
• Molecular Formula: C22H31F3N8O2S
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.22
• IUPAC Name: 4-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• SMILES: Cc1sc(N2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1
• InChI: InChI=1S/C22H31F3N8O2S/c1-15-18(30-21(36-15)33-10-8-31(2)9-11-33)28-20-27-13-16(22(23,24)25)19(29-20)26-5-3-6-32-7-4-12-35-14-17(32)34/h13H,3-12,14H2,1-2H3,(H2,26,27,28,29)
• InChIKey: DNGUTQNKDWTGSR-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 98.75 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	528.61
LogP ≤ 5	2.81
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-[[5-methyl-2-(4-methylpiperazin-1-yl)-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-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155270473) is 4-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-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-[[5-methyl-2-(4-methylpiperazin-1-yl)-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-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is Cc1sc(N2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.

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

The InChIKey is DNGUTQNKDWTGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N8O2S/c1-15-18(30-21(36-15)33-10-8-31(2)9-11-33)28-20-27-13-16(22(23,24)25)19(29-20)26-5-3-6-32-7-4-12-35-14-17(32)34/h13H,3-12,14H2,1-2H3,(H2,26,27,28,29).

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

4-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-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 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155270473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).