9-benzyl-N-cyclohexyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine

C25H26N6O2S — CID 11363502

IUPAC9-benzyl-N-cyclohexyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine
SMILESO=[N+]([O-])c1ccc(CSc2ncnc3c2nc(NC2CCCCC2)n3Cc2ccccc2)cc1
InChIInChI=1S/C25H26N6O2S/c32-31(33)21-13-11-19(12-14-21)16-34-24-22-23(26-17-27-24)30(15-18-7-3-1-4-8-18)25(29-22)28-20-9-5-2-6-10-20/h1,3-4,7-8,11-14,17,20H,2,5-6,9-10,15-16H2,(H,28,29)
InChIKeyPLYPKCRJRCIEJM-UHFFFAOYSA-N
MW474.59 g/mol
LogP5.82
Rot. Bonds8

About 9-benzyl-N-cyclohexyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine

9-benzyl-N-cyclohexyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine (PubChem CID 11363502) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 9-benzyl-N-cyclohexyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine.

Molecular Properties

Compound Name9-benzyl-N-cyclohexyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine
PubChem CID11363502
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name9-benzyl-N-cyclohexyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine
SMILESO=[N+]([O-])c1ccc(CSc2ncnc3c2nc(NC2CCCCC2)n3Cc2ccccc2)cc1
InChIInChI=1S/C25H26N6O2S/c32-31(33)21-13-11-19(12-14-21)16-34-24-22-23(26-17-27-24)30(15-18-7-3-1-4-8-18)25(29-22)28-20-9-5-2-6-10-20/h1,3-4,7-8,11-14,17,20H,2,5-6,9-10,15-16H2,(H,28,29)
InChIKeyPLYPKCRJRCIEJM-UHFFFAOYSA-N
XLogP5.82
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 9-benzyl-N-cyclohexyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine?
The IUPAC name of 9-benzyl-N-cyclohexyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine (CID 11363502) is 9-benzyl-N-cyclohexyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine.
What is the SMILES notation for 9-benzyl-N-cyclohexyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine?
The canonical SMILES for 9-benzyl-N-cyclohexyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine is O=[N+]([O-])c1ccc(CSc2ncnc3c2nc(NC2CCCCC2)n3Cc2ccccc2)cc1.
What is the InChIKey of 9-benzyl-N-cyclohexyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine?
The InChIKey is PLYPKCRJRCIEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c32-31(33)21-13-11-19(12-14-21)16-34-24-22-23(26-17-27-24)30(15-18-7-3-1-4-8-18)25(29-22)28-20-9-5-2-6-10-20/h1,3-4,7-8,11-14,17,20H,2,5-6,9-10,15-16H2,(H,28,29).
What are the key properties of 9-benzyl-N-cyclohexyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine?
9-benzyl-N-cyclohexyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine has a molecular weight of 474.59 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-N-cyclohexyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine is sourced from PubChem (CID 11363502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).