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

C24H24N6O2S — CID 11453959

IUPAC9-benzyl-N-cyclopentyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine
SMILESO=[N+]([O-])c1ccc(CSc2ncnc3c2nc(NC2CCCC2)n3Cc2ccccc2)cc1
InChIInChI=1S/C24H24N6O2S/c31-30(32)20-12-10-18(11-13-20)15-33-23-21-22(25-16-26-23)29(14-17-6-2-1-3-7-17)24(28-21)27-19-8-4-5-9-19/h1-3,6-7,10-13,16,19H,4-5,8-9,14-15H2,(H,27,28)
InChIKeyYTTXPXSEAVPIKY-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.43
Rot. Bonds8

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

9-benzyl-N-cyclopentyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine (PubChem CID 11453959) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 9-benzyl-N-cyclopentyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine.

Molecular Properties

Compound Name9-benzyl-N-cyclopentyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine
PubChem CID11453959
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name9-benzyl-N-cyclopentyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine
SMILESO=[N+]([O-])c1ccc(CSc2ncnc3c2nc(NC2CCCC2)n3Cc2ccccc2)cc1
InChIInChI=1S/C24H24N6O2S/c31-30(32)20-12-10-18(11-13-20)15-33-23-21-22(25-16-26-23)29(14-17-6-2-1-3-7-17)24(28-21)27-19-8-4-5-9-19/h1-3,6-7,10-13,16,19H,4-5,8-9,14-15H2,(H,27,28)
InChIKeyYTTXPXSEAVPIKY-UHFFFAOYSA-N
XLogP5.43
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.43
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-cyclopentyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine?
The IUPAC name of 9-benzyl-N-cyclopentyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine (CID 11453959) is 9-benzyl-N-cyclopentyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine.
What is the SMILES notation for 9-benzyl-N-cyclopentyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine?
The canonical SMILES for 9-benzyl-N-cyclopentyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine is O=[N+]([O-])c1ccc(CSc2ncnc3c2nc(NC2CCCC2)n3Cc2ccccc2)cc1.
What is the InChIKey of 9-benzyl-N-cyclopentyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine?
The InChIKey is YTTXPXSEAVPIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c31-30(32)20-12-10-18(11-13-20)15-33-23-21-22(25-16-26-23)29(14-17-6-2-1-3-7-17)24(28-21)27-19-8-4-5-9-19/h1-3,6-7,10-13,16,19H,4-5,8-9,14-15H2,(H,27,28).
What are the key properties of 9-benzyl-N-cyclopentyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine?
9-benzyl-N-cyclopentyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine has a molecular weight of 460.56 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-N-cyclopentyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-amine is sourced from PubChem (CID 11453959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).