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

C24H36F3N5O4S2 — CID 67399111

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

2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67399111) has the molecular formula C24H36F3N5O4S2 and a molecular weight of 579.71 g/mol. Its IUPAC name is 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67399111
• Molecular Formula: C24H36F3N5O4S2
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.22
• IUPAC Name: 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]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(N(C)C)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H35N5O2S2.C2HF3O2/c1-6-7-8-9-10-12-27(20-23-14-18(15-24-20)26(4)5)13-11-17-16-30-21(25-17)31-22(2,3)19(28)29;3-2(4,5)1(6)7/h14-16H,6-13H2,1-5H3,(H,28,29);(H,6,7)
• InChIKey: OIDYINFMJUJKSJ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	5.61
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-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (CID 67399111) is 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]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(N(C)C)cn1.O=C(O)C(F)(F)F.

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

The InChIKey is OIDYINFMJUJKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2S2.C2HF3O2/c1-6-7-8-9-10-12-27(20-23-14-18(15-24-20)26(4)5)13-11-17-16-30-21(25-17)31-22(2,3)19(28)29;3-2(4,5)1(6)7/h14-16H,6-13H2,1-5H3,(H,28,29);(H,6,7).

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

2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 579.71 g/mol, XLogP of 5.61, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67399111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).