5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol

C25H25ClF2N6O2 — CID 22185474

About 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol

5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol (PubChem CID 22185474) has the molecular formula C25H25ClF2N6O2 and a molecular weight of 514.96 g/mol. Its IUPAC name is 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol.

Molecular Properties

• Compound Name: 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol
• PubChem CID: 22185474
• Molecular Formula: C25H25ClF2N6O2
• Molecular Weight: 514.96 g/mol
• Exact Mass: 514.17
• IUPAC Name: 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol
• SMILES: CC(C)(CNCCOc1ccc(F)c(F)c1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1
• InChI: InChI=1S/C25H25ClF2N6O2/c1-25(2,13-30-9-10-36-15-4-6-17(27)18(28)12-15)23-33-21(14-3-5-16(26)20(35)11-14)22(34-23)19-7-8-31-24(29)32-19/h3-8,11-12,30,35H,9-10,13H2,1-2H3,(H,33,34)(H2,29,31,32)
• InChIKey: LBNZVPWVXYTSMV-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 121.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.96
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol?

The IUPAC name of 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol (CID 22185474) is 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol.

What is the SMILES notation for 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol?

The canonical SMILES for 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol is CC(C)(CNCCOc1ccc(F)c(F)c1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1.

What is the InChIKey of 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol?

The InChIKey is LBNZVPWVXYTSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N6O2/c1-25(2,13-30-9-10-36-15-4-6-17(27)18(28)12-15)23-33-21(14-3-5-16(26)20(35)11-14)22(34-23)19-7-8-31-24(29)32-19/h3-8,11-12,30,35H,9-10,13H2,1-2H3,(H,33,34)(H2,29,31,32).

What are the key properties of 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol?

5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol has a molecular weight of 514.96 g/mol, XLogP of 4.70, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol is sourced from PubChem (CID 22185474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).