1-ethoxy-3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-ol

C23H25F5N6O2S — CID 130254691

About 1-ethoxy-3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-ol

1-ethoxy-3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-ol (PubChem CID 130254691) has the molecular formula C23H25F5N6O2S and a molecular weight of 544.55 g/mol. Its IUPAC name is 1-ethoxy-3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 1-ethoxy-3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
• PubChem CID: 130254691
• Molecular Formula: C23H25F5N6O2S
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.17
• IUPAC Name: 1-ethoxy-3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
• SMILES: CCOC(O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)cs3)c2F)CC1
• InChI: InChI=1S/C23H25F5N6O2S/c1-2-36-18(35)3-4-33-5-7-34(8-6-33)21-19(25)20(29-13-30-21)32-22-31-17(12-37-22)14-9-15(23(26,27)28)11-16(24)10-14/h9-13,18,35H,2-8H2,1H3,(H,29,30,31,32)
• InChIKey: VRWRDSKXICJAIJ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-ol?

The IUPAC name of 1-ethoxy-3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-ol (CID 130254691) is 1-ethoxy-3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-ol.

What is the SMILES notation for 1-ethoxy-3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-ol?

The canonical SMILES for 1-ethoxy-3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-ol is CCOC(O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)cs3)c2F)CC1.

What is the InChIKey of 1-ethoxy-3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-ol?

The InChIKey is VRWRDSKXICJAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N6O2S/c1-2-36-18(35)3-4-33-5-7-34(8-6-33)21-19(25)20(29-13-30-21)32-22-31-17(12-37-22)14-9-15(23(26,27)28)11-16(24)10-14/h9-13,18,35H,2-8H2,1H3,(H,29,30,31,32).

What are the key properties of 1-ethoxy-3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-ol?

1-ethoxy-3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-ol has a molecular weight of 544.55 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxy-3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 130254691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).