1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone

C₂₉H₂₄F₃N₅O₂ — CID 117086225

About 1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone

1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone (PubChem CID 117086225) has the molecular formula C₂₉H₂₄F₃N₅O₂ and a molecular weight of 531.54 g/mol. Its IUPAC name is 1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
• PubChem CID: 117086225
• Molecular Formula: C₂₉H₂₄F₃N₅O₂
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.19
• IUPAC Name: 1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
• SMILES: CC(=O)c1cccc(-c2nc(NCCc3ccc(O)cc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1
• InChI: InChI=1S/C29H24F3N5O2/c1-18(38)21-3-2-4-22(15-21)26-35-27(33-14-13-19-7-11-24(39)12-8-19)25-28(36-26)37(17-34-25)16-20-5-9-23(10-6-20)29(30,31)32/h2-12,15,17,39H,13-14,16H2,1H3,(H,33,35,36)
• InChIKey: RFDUVXDXEMCVHC-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?

The IUPAC name of 1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone (CID 117086225) is 1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone.

What is the SMILES notation for 1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?

The canonical SMILES for 1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone is CC(=O)c1cccc(-c2nc(NCCc3ccc(O)cc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1.

What is the InChIKey of 1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?

The InChIKey is RFDUVXDXEMCVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O2/c1-18(38)21-3-2-4-22(15-21)26-35-27(33-14-13-19-7-11-24(39)12-8-19)25-28(36-26)37(17-34-25)16-20-5-9-23(10-6-20)29(30,31)32/h2-12,15,17,39H,13-14,16H2,1H3,(H,33,35,36).

What are the key properties of 1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?

1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone has a molecular weight of 531.54 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone is sourced from PubChem (CID 117086225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117086225 — identifiers, structure, computed properties (public domain)

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