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

C27H40F3N5O5S2 — CID 67397416

About 2-[[4-[2-[heptyl-[5-(3-methoxypyrrolidin-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-(3-methoxypyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67397416) has the molecular formula C27H40F3N5O5S2 and a molecular weight of 635.78 g/mol. Its IUPAC name is 2-[[4-[2-[heptyl-[5-(3-methoxypyrrolidin-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-(3-methoxypyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67397416
• Molecular Formula: C27H40F3N5O5S2
• Molecular Weight: 635.78 g/mol
• Exact Mass: 635.24
• IUPAC Name: 2-[[4-[2-[heptyl-[5-(3-methoxypyrrolidin-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(N2CCC(OC)C2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H39N5O3S2.C2HF3O2/c1-5-6-7-8-9-12-29(13-10-19-18-34-24(28-19)35-25(2,3)22(31)32)23-26-15-20(16-27-23)30-14-11-21(17-30)33-4;3-2(4,5)1(6)7/h15-16,18,21H,5-14,17H2,1-4H3,(H,31,32);(H,6,7)
• InChIKey: ATJUMNLHIJDBFU-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 128.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.78
LogP ≤ 5	5.77
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-(3-methoxypyrrolidin-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-(3-methoxypyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (CID 67397416) is 2-[[4-[2-[heptyl-[5-(3-methoxypyrrolidin-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-(3-methoxypyrrolidin-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-(3-methoxypyrrolidin-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(N2CCC(OC)C2)cn1.O=C(O)C(F)(F)F.

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

The InChIKey is ATJUMNLHIJDBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O3S2.C2HF3O2/c1-5-6-7-8-9-12-29(13-10-19-18-34-24(28-19)35-25(2,3)22(31)32)23-26-15-20(16-27-23)30-14-11-21(17-30)33-4;3-2(4,5)1(6)7/h15-16,18,21H,5-14,17H2,1-4H3,(H,31,32);(H,6,7).

What are the key properties of 2-[[4-[2-[heptyl-[5-(3-methoxypyrrolidin-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-(3-methoxypyrrolidin-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 635.78 g/mol, XLogP of 5.77, 15 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-(3-methoxypyrrolidin-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 67397416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).