9-cyclopentyl-8-(4-methoxyphenyl)-N-(4-methylphenyl)sulfanylpurin-6-amine

C24H25N5OS — CID 172597028

IUPAC9-cyclopentyl-8-(4-methoxyphenyl)-N-(4-methylphenyl)sulfanylpurin-6-amine
SMILESCOc1ccc(-c2nc3c(NSc4ccc(C)cc4)ncnc3n2C2CCCC2)cc1
InChIInChI=1S/C24H25N5OS/c1-16-7-13-20(14-8-16)31-28-22-21-24(26-15-25-22)29(18-5-3-4-6-18)23(27-21)17-9-11-19(30-2)12-10-17/h7-15,18H,3-6H2,1-2H3,(H,25,26,28)
InChIKeyHVRRGGOSVSOQQF-UHFFFAOYSA-N
MW431.57 g/mol
LogP6.04
Rot. Bonds6

About 9-cyclopentyl-8-(4-methoxyphenyl)-N-(4-methylphenyl)sulfanylpurin-6-amine

9-cyclopentyl-8-(4-methoxyphenyl)-N-(4-methylphenyl)sulfanylpurin-6-amine (PubChem CID 172597028) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 9-cyclopentyl-8-(4-methoxyphenyl)-N-(4-methylphenyl)sulfanylpurin-6-amine.

Molecular Properties

Compound Name9-cyclopentyl-8-(4-methoxyphenyl)-N-(4-methylphenyl)sulfanylpurin-6-amine
PubChem CID172597028
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name9-cyclopentyl-8-(4-methoxyphenyl)-N-(4-methylphenyl)sulfanylpurin-6-amine
SMILESCOc1ccc(-c2nc3c(NSc4ccc(C)cc4)ncnc3n2C2CCCC2)cc1
InChIInChI=1S/C24H25N5OS/c1-16-7-13-20(14-8-16)31-28-22-21-24(26-15-25-22)29(18-5-3-4-6-18)23(27-21)17-9-11-19(30-2)12-10-17/h7-15,18H,3-6H2,1-2H3,(H,25,26,28)
InChIKeyHVRRGGOSVSOQQF-UHFFFAOYSA-N
XLogP6.04
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-8-(4-methoxyphenyl)-N-(4-methylphenyl)sulfanylpurin-6-amine?
The IUPAC name of 9-cyclopentyl-8-(4-methoxyphenyl)-N-(4-methylphenyl)sulfanylpurin-6-amine (CID 172597028) is 9-cyclopentyl-8-(4-methoxyphenyl)-N-(4-methylphenyl)sulfanylpurin-6-amine.
What is the SMILES notation for 9-cyclopentyl-8-(4-methoxyphenyl)-N-(4-methylphenyl)sulfanylpurin-6-amine?
The canonical SMILES for 9-cyclopentyl-8-(4-methoxyphenyl)-N-(4-methylphenyl)sulfanylpurin-6-amine is COc1ccc(-c2nc3c(NSc4ccc(C)cc4)ncnc3n2C2CCCC2)cc1.
What is the InChIKey of 9-cyclopentyl-8-(4-methoxyphenyl)-N-(4-methylphenyl)sulfanylpurin-6-amine?
The InChIKey is HVRRGGOSVSOQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-16-7-13-20(14-8-16)31-28-22-21-24(26-15-25-22)29(18-5-3-4-6-18)23(27-21)17-9-11-19(30-2)12-10-17/h7-15,18H,3-6H2,1-2H3,(H,25,26,28).
What are the key properties of 9-cyclopentyl-8-(4-methoxyphenyl)-N-(4-methylphenyl)sulfanylpurin-6-amine?
9-cyclopentyl-8-(4-methoxyphenyl)-N-(4-methylphenyl)sulfanylpurin-6-amine has a molecular weight of 431.57 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-8-(4-methoxyphenyl)-N-(4-methylphenyl)sulfanylpurin-6-amine is sourced from PubChem (CID 172597028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).