1-[5-[3-amino-5-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C24H27F3N6O2S — CID 67431508

About 1-[5-[3-amino-5-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[3-amino-5-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67431508) has the molecular formula C24H27F3N6O2S and a molecular weight of 520.58 g/mol. Its IUPAC name is 1-[5-[3-amino-5-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 1-[5-[3-amino-5-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• PubChem CID: 67431508
• Molecular Formula: C24H27F3N6O2S
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.19
• IUPAC Name: 1-[5-[3-amino-5-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• SMILES: Nc1cc(Nc2nccc(OC3CCN(CC(F)(F)F)CC3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1
• InChI: InChI=1S/C24H27F3N6O2S/c25-24(26,27)14-33-8-3-18(4-9-33)35-20-2-7-29-22(32-20)31-17-11-15(10-16(28)12-17)19-13-30-21(36-19)23(34)5-1-6-23/h2,7,10-13,18,34H,1,3-6,8-9,14,28H2,(H,29,31,32)
• InChIKey: WRYFQFWVEQSPJB-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-amino-5-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The IUPAC name of 1-[5-[3-amino-5-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67431508) is 1-[5-[3-amino-5-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

What is the SMILES notation for 1-[5-[3-amino-5-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The canonical SMILES for 1-[5-[3-amino-5-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol is Nc1cc(Nc2nccc(OC3CCN(CC(F)(F)F)CC3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1.

What is the InChIKey of 1-[5-[3-amino-5-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The InChIKey is WRYFQFWVEQSPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2S/c25-24(26,27)14-33-8-3-18(4-9-33)35-20-2-7-29-22(32-20)31-17-11-15(10-16(28)12-17)19-13-30-21(36-19)23(34)5-1-6-23/h2,7,10-13,18,34H,1,3-6,8-9,14,28H2,(H,29,31,32).

What are the key properties of 1-[5-[3-amino-5-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

1-[5-[3-amino-5-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 520.58 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-amino-5-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67431508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).