2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone

C26H24F3N7O2 — CID 170724542

IUPAC2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1cccc(/C=N/Nc2nc(N3CCOCC3)nc3c2ncn3CC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H24F3N7O2/c1-17-4-2-5-18(12-17)14-31-34-23-22-24(33-25(32-23)35-8-10-38-11-9-35)36(16-30-22)15-21(37)19-6-3-7-20(13-19)26(27,28)29/h2-7,12-14,16H,8-11,15H2,1H3,(H,32,33,34)/b31-14+
InChIKeyIRYJPHGNQIPTSL-XAZZYMPDSA-N
MW523.52 g/mol
LogP4.32
Rot. Bonds7

About 2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone

2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 170724542) has the molecular formula C26H24F3N7O2 and a molecular weight of 523.52 g/mol. Its IUPAC name is 2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID170724542
Molecular FormulaC26H24F3N7O2
Molecular Weight523.52 g/mol
Exact Mass523.19
IUPAC Name2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1cccc(/C=N/Nc2nc(N3CCOCC3)nc3c2ncn3CC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H24F3N7O2/c1-17-4-2-5-18(12-17)14-31-34-23-22-24(33-25(32-23)35-8-10-38-11-9-35)36(16-30-22)15-21(37)19-6-3-7-20(13-19)26(27,28)29/h2-7,12-14,16H,8-11,15H2,1H3,(H,32,33,34)/b31-14+
InChIKeyIRYJPHGNQIPTSL-XAZZYMPDSA-N
XLogP4.32
TPSA97.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone (CID 170724542) is 2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone is Cc1cccc(/C=N/Nc2nc(N3CCOCC3)nc3c2ncn3CC(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is IRYJPHGNQIPTSL-XAZZYMPDSA-N. The full InChI is InChI=1S/C26H24F3N7O2/c1-17-4-2-5-18(12-17)14-31-34-23-22-24(33-25(32-23)35-8-10-38-11-9-35)36(16-30-22)15-21(37)19-6-3-7-20(13-19)26(27,28)29/h2-7,12-14,16H,8-11,15H2,1H3,(H,32,33,34)/b31-14+.
What are the key properties of 2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone?
2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 523.52 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 170724542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).