2-[4-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanol

C25H31F3N6O2S — CID 58974806

About 2-[4-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanol

2-[4-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanol (PubChem CID 58974806) has the molecular formula C25H31F3N6O2S and a molecular weight of 536.62 g/mol. Its IUPAC name is 2-[4-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanol
• PubChem CID: 58974806
• Molecular Formula: C25H31F3N6O2S
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.22
• IUPAC Name: 2-[4-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanol
• SMILES: Cc1nc(-c2ccnc(Nc3cc(OCCCN4CCN(CCO)CC4)cc(C(F)(F)F)c3)n2)sc1C
• InChI: InChI=1S/C25H31F3N6O2S/c1-17-18(2)37-23(30-17)22-4-5-29-24(32-22)31-20-14-19(25(26,27)28)15-21(16-20)36-13-3-6-33-7-9-34(10-8-33)11-12-35/h4-5,14-16,35H,3,6-13H2,1-2H3,(H,29,31,32)
• InChIKey: KUTFUAXBGRGEEM-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	4.36
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-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanol (CID 58974806) is 2-[4-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanol is Cc1nc(-c2ccnc(Nc3cc(OCCCN4CCN(CCO)CC4)cc(C(F)(F)F)c3)n2)sc1C.

What is the InChIKey of 2-[4-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanol?

The InChIKey is KUTFUAXBGRGEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O2S/c1-17-18(2)37-23(30-17)22-4-5-29-24(32-22)31-20-14-19(25(26,27)28)15-21(16-20)36-13-3-6-33-7-9-34(10-8-33)11-12-35/h4-5,14-16,35H,3,6-13H2,1-2H3,(H,29,31,32).

What are the key properties of 2-[4-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanol?

2-[4-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanol has a molecular weight of 536.62 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 58974806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).