(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

C27H39F3N6O3S2 — CID 87384997

About (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 87384997) has the molecular formula C27H39F3N6O3S2 and a molecular weight of 616.78 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
• PubChem CID: 87384997
• Molecular Formula: C27H39F3N6O3S2
• Molecular Weight: 616.78 g/mol
• Exact Mass: 616.25
• IUPAC Name: (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
• SMILES: CCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(=O)C(F)(F)F)n1)c1ncc(N2CCN(C)CC2)cn1
• InChI: InChI=1S/C27H39F3N6O3S2/c1-5-6-7-8-9-11-36(24-31-17-21(18-32-24)35-15-13-34(4)14-16-35)12-10-20-19-40-25(33-20)41-26(2,3)22(37)39-23(38)27(28,29)30/h17-19H,5-16H2,1-4H3
• InChIKey: KYIMCDITJVQARM-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 91.76 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.78
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 87384997) is (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is CCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(=O)C(F)(F)F)n1)c1ncc(N2CCN(C)CC2)cn1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The InChIKey is KYIMCDITJVQARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3N6O3S2/c1-5-6-7-8-9-11-36(24-31-17-21(18-32-24)35-15-13-34(4)14-16-35)12-10-20-19-40-25(33-20)41-26(2,3)22(37)39-23(38)27(28,29)30/h17-19H,5-16H2,1-4H3.

What are the key properties of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 616.78 g/mol, XLogP of 5.21, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 87384997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).