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

C22H31F3N8O2S — CID 175201774

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

3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one (PubChem CID 175201774) has the molecular formula C22H31F3N8O2S and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one.

Molecular Properties

• Compound Name: 3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one
• PubChem CID: 175201774
• Molecular Formula: C22H31F3N8O2S
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.22
• IUPAC Name: 3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one
• SMILES: Cc1nc(N2CCN(C)CC2)sc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCOC2=O)n1
• InChI: InChI=1S/C22H31F3N8O2S/c1-15-18(36-20(28-15)32-11-9-31(2)10-12-32)30-19-27-14-16(22(23,24)25)17(29-19)26-6-5-8-33-7-3-4-13-35-21(33)34/h14H,3-13H2,1-2H3,(H2,26,27,29,30)
• InChIKey: QOQNVFMBBIPDJJ-UHFFFAOYSA-N
• XLogP: 3.79
• 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	3.79
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 3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one?

The IUPAC name of 3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one (CID 175201774) is 3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one.

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

The canonical SMILES for 3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one is Cc1nc(N2CCN(C)CC2)sc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCOC2=O)n1.

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

The InChIKey is QOQNVFMBBIPDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N8O2S/c1-15-18(36-20(28-15)32-11-9-31(2)10-12-32)30-19-27-14-16(22(23,24)25)17(29-19)26-6-5-8-33-7-3-4-13-35-21(33)34/h14H,3-13H2,1-2H3,(H2,26,27,29,30).

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

3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one has a molecular weight of 528.61 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one is sourced from PubChem (CID 175201774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).