1-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethane-1,2-diol;2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol;3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylate

C79H86F6N18O8S4 — CID 160961358

About 1-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethane-1,2-diol;2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol;3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylate

1-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethane-1,2-diol;2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol;3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 160961358) has the molecular formula C79H86F6N18O8S4 and a molecular weight of 1657.93 g/mol. Its IUPAC name is 1-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethane-1,2-diol;2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol;3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethane-1,2-diol;2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol;3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylate
• PubChem CID: 160961358
• Molecular Formula: C79H86F6N18O8S4
• Molecular Weight: 1657.93 g/mol
• Exact Mass: 1656.57
• IUPAC Name: 1-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethane-1,2-diol;2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol;3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)sc1C.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(O)CO)s3)n2)c1.Cc1nc(-c2ccnc(Nc3cc(OCCCO)cc(C(F)(F)F)c3)n2)sc1C.Cc1nc(-c2ccnc(Nc3cc(OCCN4CCN(CCO)CC4)cc(C(F)(F)F)c3)n2)sc1C
• InChI: InChI=1S/C24H29F3N6O2S.C19H19F3N4O2S.C18H18N4O2S.C18H20N4O2S/c1-16-17(2)36-22(29-16)21-3-4-28-23(31-21)30-19-13-18(24(25,26)27)14-20(15-19)35-12-10-33-7-5-32(6-8-33)9-11-34;1-11-12(2)29-17(24-11)16-4-5-23-18(26-16)25-14-8-13(19(20,21)22)9-15(10-14)28-7-3-6-27;1-10-7-11(2)9-13(8-10)20-18-19-6-5-14(21-18)16-22-15(12(3)25-16)17(23)24-4;1-10-6-11(2)8-13(7-10)21-18-19-5-4-14(22-18)17-20-12(3)16(25-17)15(24)9-23/h3-4,13-15,34H,5-12H2,1-2H3,(H,28,30,31);4-5,8-10,27H,3,6-7H2,1-2H3,(H,23,25,26);5-9H,1-4H3,(H,19,20,21);4-8,15,23-24H,9H2,1-3H3,(H,19,21,22)
• InChIKey: SXAZDDPKZLKUCO-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 334.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1657.93
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethane-1,2-diol;2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol;3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylate?

The IUPAC name of 1-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethane-1,2-diol;2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol;3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylate (CID 160961358) is 1-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethane-1,2-diol;2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol;3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylate.

What is the SMILES notation for 1-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethane-1,2-diol;2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol;3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylate?

The canonical SMILES for 1-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethane-1,2-diol;2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol;3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)sc1C.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(O)CO)s3)n2)c1.Cc1nc(-c2ccnc(Nc3cc(OCCCO)cc(C(F)(F)F)c3)n2)sc1C.Cc1nc(-c2ccnc(Nc3cc(OCCN4CCN(CCO)CC4)cc(C(F)(F)F)c3)n2)sc1C.

What is the InChIKey of 1-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethane-1,2-diol;2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol;3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylate?

The InChIKey is SXAZDDPKZLKUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O2S.C19H19F3N4O2S.C18H18N4O2S.C18H20N4O2S/c1-16-17(2)36-22(29-16)21-3-4-28-23(31-21)30-19-13-18(24(25,26)27)14-20(15-19)35-12-10-33-7-5-32(6-8-33)9-11-34;1-11-12(2)29-17(24-11)16-4-5-23-18(26-16)25-14-8-13(19(20,21)22)9-15(10-14)28-7-3-6-27;1-10-7-11(2)9-13(8-10)20-18-19-6-5-14(21-18)16-22-15(12(3)25-16)17(23)24-4;1-10-6-11(2)8-13(7-10)21-18-19-5-4-14(22-18)17-20-12(3)16(25-17)15(24)9-23/h3-4,13-15,34H,5-12H2,1-2H3,(H,28,30,31);4-5,8-10,27H,3,6-7H2,1-2H3,(H,23,25,26);5-9H,1-4H3,(H,19,20,21);4-8,15,23-24H,9H2,1-3H3,(H,19,21,22).

What are the key properties of 1-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethane-1,2-diol;2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol;3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylate?

1-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethane-1,2-diol;2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol;3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 1657.93 g/mol, XLogP of 16.06, 25 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethane-1,2-diol;2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol;3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 160961358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).