2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol

C23H20F3N5OS — CID 44530273

About 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol

2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 44530273) has the molecular formula C23H20F3N5OS and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

• Compound Name: 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
• PubChem CID: 44530273
• Molecular Formula: C23H20F3N5OS
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.13
• IUPAC Name: 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
• SMILES: Cc1nc(-c2cccc(Nc3nccc(NCC(O)c4cccc(C(F)(F)F)c4)n3)c2)cs1
• InChI: InChI=1S/C23H20F3N5OS/c1-14-29-19(13-33-14)15-4-3-7-18(11-15)30-22-27-9-8-21(31-22)28-12-20(32)16-5-2-6-17(10-16)23(24,25)26/h2-11,13,20,32H,12H2,1H3,(H2,27,28,30,31)
• InChIKey: BLBMDXFJYQSULG-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 82.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?

The IUPAC name of 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol (CID 44530273) is 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol.

What is the SMILES notation for 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?

The canonical SMILES for 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol is Cc1nc(-c2cccc(Nc3nccc(NCC(O)c4cccc(C(F)(F)F)c4)n3)c2)cs1.

What is the InChIKey of 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?

The InChIKey is BLBMDXFJYQSULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5OS/c1-14-29-19(13-33-14)15-4-3-7-18(11-15)30-22-27-9-8-21(31-22)28-12-20(32)16-5-2-6-17(10-16)23(24,25)26/h2-11,13,20,32H,12H2,1H3,(H2,27,28,30,31).

What are the key properties of 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?

2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 471.51 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 44530273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).