3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione

C20H25N5O2S — CID 18473646

IUPAC3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione
SMILESCCNc1nc(=S)n(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc[nH]c12
InChIInChI=1S/C20H25N5O2S/c1-3-21-18-17-19(23-12-22-17)25(20(28)24-18)11-13-8-9-15(26-2)16(10-13)27-14-6-4-5-7-14/h8-10,12,14H,3-7,11H2,1-2H3,(H,22,23)(H,21,24,28)
InChIKeyLSRFRYXFTYQYBF-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.30
Rot. Bonds7

About 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione (PubChem CID 18473646) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione.

Molecular Properties

Compound Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione
PubChem CID18473646
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione
SMILESCCNc1nc(=S)n(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc[nH]c12
InChIInChI=1S/C20H25N5O2S/c1-3-21-18-17-19(23-12-22-17)25(20(28)24-18)11-13-8-9-15(26-2)16(10-13)27-14-6-4-5-7-14/h8-10,12,14H,3-7,11H2,1-2H3,(H,22,23)(H,21,24,28)
InChIKeyLSRFRYXFTYQYBF-UHFFFAOYSA-N
XLogP4.30
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione?
The IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione (CID 18473646) is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione.
What is the SMILES notation for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione?
The canonical SMILES for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione is CCNc1nc(=S)n(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc[nH]c12.
What is the InChIKey of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione?
The InChIKey is LSRFRYXFTYQYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-3-21-18-17-19(23-12-22-17)25(20(28)24-18)11-13-8-9-15(26-2)16(10-13)27-14-6-4-5-7-14/h8-10,12,14H,3-7,11H2,1-2H3,(H,22,23)(H,21,24,28).
What are the key properties of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione?
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione has a molecular weight of 399.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione is sourced from PubChem (CID 18473646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).