SJAJFYIMZPGNJK-UHFFFAOYSA-N

C₂₁H₂₃F₃N₄O — CID 18001457

About SJAJFYIMZPGNJK-UHFFFAOYSA-N

SJAJFYIMZPGNJK-UHFFFAOYSA-N (PubChem CID 18001457) has the molecular formula C₂₁H₂₃F₃N₄O and a molecular weight of 404.44 g/mol. Its IUPAC name is 8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine.

Molecular Properties

• Compound Name: SJAJFYIMZPGNJK-UHFFFAOYSA-N
• PubChem CID: 18001457
• Molecular Formula: C₂₁H₂₃F₃N₄O
• Molecular Weight: 404.44 g/mol
• Exact Mass: 404.18
• IUPAC Name: 8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine
• SMILES: C=CC(CCC)n1c(CC)nc2c(-c3ccc(OC)cc3C(F)(F)F)ncnc21
• InChI: InChI=1S/C21H23F3N4O/c1-5-8-13(6-2)28-17(7-3)27-19-18(25-12-26-20(19)28)15-10-9-14(29-4)11-16(15)21(22,23)24/h6,9-13H,2,5,7-8H2,1,3-4H3
• InChIKey: SJAJFYIMZPGNJK-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 52.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.44
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of SJAJFYIMZPGNJK-UHFFFAOYSA-N?

The IUPAC name of SJAJFYIMZPGNJK-UHFFFAOYSA-N (CID 18001457) is 8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine.

What is the SMILES notation for SJAJFYIMZPGNJK-UHFFFAOYSA-N?

The canonical SMILES for SJAJFYIMZPGNJK-UHFFFAOYSA-N is C=CC(CCC)n1c(CC)nc2c(-c3ccc(OC)cc3C(F)(F)F)ncnc21.

What is the InChIKey of SJAJFYIMZPGNJK-UHFFFAOYSA-N?

The InChIKey is SJAJFYIMZPGNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-5-8-13(6-2)28-17(7-3)27-19-18(25-12-26-20(19)28)15-10-9-14(29-4)11-16(15)21(22,23)24/h6,9-13H,2,5,7-8H2,1,3-4H3.

What are the key properties of SJAJFYIMZPGNJK-UHFFFAOYSA-N?

SJAJFYIMZPGNJK-UHFFFAOYSA-N has a molecular weight of 404.44 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for SJAJFYIMZPGNJK-UHFFFAOYSA-N is sourced from PubChem (CID 18001457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18001457 — identifiers, structure, computed properties (public domain)

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