2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

C27H41F3N6O4S2 — CID 67398952

About 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67398952) has the molecular formula C27H41F3N6O4S2 and a molecular weight of 634.79 g/mol. Its IUPAC name is 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67398952
• Molecular Formula: C27H41F3N6O4S2
• Molecular Weight: 634.79 g/mol
• Exact Mass: 634.26
• IUPAC Name: 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCCCCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ncc(N2CCN(C)CC2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H40N6O2S2.C2HF3O2/c1-5-6-7-8-9-11-31(12-10-20-19-34-24(28-20)35-25(2,3)22(32)33)23-26-17-21(18-27-23)30-15-13-29(4)14-16-30;3-2(4,5)1(6)7/h17-19H,5-16H2,1-4H3,(H,32,33);(H,6,7)
• InChIKey: BBWAJCWHCXSLSX-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.79
LogP ≤ 5	5.29
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 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (CID 67398952) is 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is BBWAJCWHCXSLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O2S2.C2HF3O2/c1-5-6-7-8-9-11-31(12-10-20-19-34-24(28-20)35-25(2,3)22(32)33)23-26-17-21(18-27-23)30-15-13-29(4)14-16-30;3-2(4,5)1(6)7/h17-19H,5-16H2,1-4H3,(H,32,33);(H,6,7).

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

2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 634.79 g/mol, XLogP of 5.29, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[heptyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67398952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).