1-[4-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidin-1-yl]-2,2,2-trifluoroethanone

C24H25F3N6O3S — CID 87397993

About 1-[4-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 87397993) has the molecular formula C24H25F3N6O3S and a molecular weight of 534.56 g/mol. Its IUPAC name is 1-[4-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidin-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 87397993
• Molecular Formula: C24H25F3N6O3S
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.17
• IUPAC Name: 1-[4-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidin-1-yl]-2,2,2-trifluoroethanone
• SMILES: Nc1cc(Nc2nccc(OC3CCN(C(=O)C(F)(F)F)CC3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1
• InChI: InChI=1S/C24H25F3N6O3S/c25-24(26,27)21(34)33-8-3-17(4-9-33)36-19-2-7-29-22(32-19)31-16-11-14(10-15(28)12-16)18-13-30-20(37-18)23(35)5-1-6-23/h2,7,10-13,17,35H,1,3-6,8-9,28H2,(H,29,31,32)
• InChIKey: LCMKPPRLAQDINY-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	4.23
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-[4-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidin-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[4-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidin-1-yl]-2,2,2-trifluoroethanone (CID 87397993) is 1-[4-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidin-1-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[4-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidin-1-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[4-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidin-1-yl]-2,2,2-trifluoroethanone is Nc1cc(Nc2nccc(OC3CCN(C(=O)C(F)(F)F)CC3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1.

What is the InChIKey of 1-[4-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidin-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is LCMKPPRLAQDINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3S/c25-24(26,27)21(34)33-8-3-17(4-9-33)36-19-2-7-29-22(32-19)31-16-11-14(10-15(28)12-16)18-13-30-20(37-18)23(35)5-1-6-23/h2,7,10-13,17,35H,1,3-6,8-9,28H2,(H,29,31,32).

What are the key properties of 1-[4-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidin-1-yl]-2,2,2-trifluoroethanone?

1-[4-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 534.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87397993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).