2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propylamino]ethanol;2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]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;[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol

C92H109F12N21O8S4 — CID 161091871

About 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propylamino]ethanol;2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]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;[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol

2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propylamino]ethanol;2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]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;[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol (PubChem CID 161091871) has the molecular formula C92H109F12N21O8S4 and a molecular weight of 1993.27 g/mol. Its IUPAC name is 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propylamino]ethanol;2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]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;[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propylamino]ethanol;2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]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;[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol
• PubChem CID: 161091871
• Molecular Formula: C92H109F12N21O8S4
• Molecular Weight: 1993.27 g/mol
• Exact Mass: 1991.75
• IUPAC Name: 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propylamino]ethanol;2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]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;[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol
• SMILES: Cc1nc(-c2ccnc(Nc3cc(OCCCN(C)CCO)cc(C(F)(F)F)c3)n2)sc1C.Cc1nc(-c2ccnc(Nc3cc(OCCCN4CCC[C@H]4CO)cc(C(F)(F)F)c3)n2)sc1C.Cc1nc(-c2ccnc(Nc3cc(OCCCN4CCN(CCO)CC4)cc(C(F)(F)F)c3)n2)sc1C.Cc1nc(-c2ccnc(Nc3cc(OCCCNCCO)cc(C(F)(F)F)c3)n2)sc1C
• InChI: InChI=1S/C25H31F3N6O2S.C24H28F3N5O2S.C22H26F3N5O2S.C21H24F3N5O2S/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;1-15-16(2)35-22(29-15)21-6-7-28-23(31-21)30-18-11-17(24(25,26)27)12-20(13-18)34-10-4-9-32-8-3-5-19(32)14-33;1-14-15(2)33-20(27-14)19-5-6-26-21(29-19)28-17-11-16(22(23,24)25)12-18(13-17)32-10-4-7-30(3)8-9-31;1-13-14(2)32-19(27-13)18-4-6-26-20(29-18)28-16-10-15(21(22,23)24)11-17(12-16)31-9-3-5-25-7-8-30/h4-5,14-16,35H,3,6-13H2,1-2H3,(H,29,31,32);6-7,11-13,19,33H,3-5,8-10,14H2,1-2H3,(H,28,30,31);5-6,11-13,31H,4,7-10H2,1-3H3,(H,26,28,29);4,6,10-12,25,30H,3,5,7-9H2,1-2H3,(H,26,28,29)/t;19-;;/m.0../s1
• InChIKey: UHHAUDFGYYDKPF-ZHTZPMDJSA-N
• XLogP: 18.57
• TPSA: 345.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 39
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1993.27
LogP ≤ 5	18.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propylamino]ethanol;2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]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;[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol?

The IUPAC name of 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propylamino]ethanol;2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]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;[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol (CID 161091871) is 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propylamino]ethanol;2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]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;[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propylamino]ethanol;2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]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;[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol?

The canonical SMILES for 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propylamino]ethanol;2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]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;[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol is Cc1nc(-c2ccnc(Nc3cc(OCCCN(C)CCO)cc(C(F)(F)F)c3)n2)sc1C.Cc1nc(-c2ccnc(Nc3cc(OCCCN4CCC[C@H]4CO)cc(C(F)(F)F)c3)n2)sc1C.Cc1nc(-c2ccnc(Nc3cc(OCCCN4CCN(CCO)CC4)cc(C(F)(F)F)c3)n2)sc1C.Cc1nc(-c2ccnc(Nc3cc(OCCCNCCO)cc(C(F)(F)F)c3)n2)sc1C.

What is the InChIKey of 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propylamino]ethanol;2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]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;[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol?

The InChIKey is UHHAUDFGYYDKPF-ZHTZPMDJSA-N. The full InChI is InChI=1S/C25H31F3N6O2S.C24H28F3N5O2S.C22H26F3N5O2S.C21H24F3N5O2S/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;1-15-16(2)35-22(29-15)21-6-7-28-23(31-21)30-18-11-17(24(25,26)27)12-20(13-18)34-10-4-9-32-8-3-5-19(32)14-33;1-14-15(2)33-20(27-14)19-5-6-26-21(29-19)28-17-11-16(22(23,24)25)12-18(13-17)32-10-4-7-30(3)8-9-31;1-13-14(2)32-19(27-13)18-4-6-26-20(29-18)28-16-10-15(21(22,23)24)11-17(12-16)31-9-3-5-25-7-8-30/h4-5,14-16,35H,3,6-13H2,1-2H3,(H,29,31,32);6-7,11-13,19,33H,3-5,8-10,14H2,1-2H3,(H,28,30,31);5-6,11-13,31H,4,7-10H2,1-3H3,(H,26,28,29);4,6,10-12,25,30H,3,5,7-9H2,1-2H3,(H,26,28,29)/t;19-;;/m.0../s1.

What are the key properties of 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propylamino]ethanol;2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]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;[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol?

2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propylamino]ethanol;2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]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;[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol has a molecular weight of 1993.27 g/mol, XLogP of 18.57, 39 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propylamino]ethanol;2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]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;[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 161091871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).