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

C26H38F3N5O4S2 — CID 67398011

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

2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67398011) has the molecular formula C26H38F3N5O4S2 and a molecular weight of 605.75 g/mol. Its IUPAC name is 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-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-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67398011
• Molecular Formula: C26H38F3N5O4S2
• Molecular Weight: 605.75 g/mol
• Exact Mass: 605.23
• IUPAC Name: 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-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(N2CCCC2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H37N5O2S2.C2HF3O2/c1-4-5-6-7-8-14-29(22-25-16-20(17-26-22)28-12-9-10-13-28)15-11-19-18-32-23(27-19)33-24(2,3)21(30)31;3-2(4,5)1(6)7/h16-18H,4-15H2,1-3H3,(H,30,31);(H,6,7)
• InChIKey: CIGWYERZBQKVGA-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.75
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-pyrrolidin-1-ylpyrimidin-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-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (CID 67398011) is 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-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-pyrrolidin-1-ylpyrimidin-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-pyrrolidin-1-ylpyrimidin-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(N2CCCC2)cn1.O=C(O)C(F)(F)F.

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

The InChIKey is CIGWYERZBQKVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2S2.C2HF3O2/c1-4-5-6-7-8-14-29(22-25-16-20(17-26-22)28-12-9-10-13-28)15-11-19-18-32-23(27-19)33-24(2,3)21(30)31;3-2(4,5)1(6)7/h16-18H,4-15H2,1-3H3,(H,30,31);(H,6,7).

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

2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 605.75 g/mol, XLogP of 6.14, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67398011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).