5-[[6-(2,5-dihydropyrrol-1-yl)-9-methylpurin-2-yl]sulfanylmethyl]-2-methoxyaniline

C18H20N6OS — CID 66597171

IUPAC5-[[6-(2,5-dihydropyrrol-1-yl)-9-methylpurin-2-yl]sulfanylmethyl]-2-methoxyaniline
SMILESCOc1ccc(CSc2nc(N3CC=CC3)c3ncn(C)c3n2)cc1N
InChIInChI=1S/C18H20N6OS/c1-23-11-20-15-16(23)21-18(22-17(15)24-7-3-4-8-24)26-10-12-5-6-14(25-2)13(19)9-12/h3-6,9,11H,7-8,10,19H2,1-2H3
InChIKeyGSJKJHPQHRJDOR-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.62
Rot. Bonds5

About 5-[[6-(2,5-dihydropyrrol-1-yl)-9-methylpurin-2-yl]sulfanylmethyl]-2-methoxyaniline

5-[[6-(2,5-dihydropyrrol-1-yl)-9-methylpurin-2-yl]sulfanylmethyl]-2-methoxyaniline (PubChem CID 66597171) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is 5-[[6-(2,5-dihydropyrrol-1-yl)-9-methylpurin-2-yl]sulfanylmethyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[[6-(2,5-dihydropyrrol-1-yl)-9-methylpurin-2-yl]sulfanylmethyl]-2-methoxyaniline
PubChem CID66597171
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name5-[[6-(2,5-dihydropyrrol-1-yl)-9-methylpurin-2-yl]sulfanylmethyl]-2-methoxyaniline
SMILESCOc1ccc(CSc2nc(N3CC=CC3)c3ncn(C)c3n2)cc1N
InChIInChI=1S/C18H20N6OS/c1-23-11-20-15-16(23)21-18(22-17(15)24-7-3-4-8-24)26-10-12-5-6-14(25-2)13(19)9-12/h3-6,9,11H,7-8,10,19H2,1-2H3
InChIKeyGSJKJHPQHRJDOR-UHFFFAOYSA-N
XLogP2.62
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2,5-dihydropyrrol-1-yl)-9-methylpurin-2-yl]sulfanylmethyl]-2-methoxyaniline?
The IUPAC name of 5-[[6-(2,5-dihydropyrrol-1-yl)-9-methylpurin-2-yl]sulfanylmethyl]-2-methoxyaniline (CID 66597171) is 5-[[6-(2,5-dihydropyrrol-1-yl)-9-methylpurin-2-yl]sulfanylmethyl]-2-methoxyaniline.
What is the SMILES notation for 5-[[6-(2,5-dihydropyrrol-1-yl)-9-methylpurin-2-yl]sulfanylmethyl]-2-methoxyaniline?
The canonical SMILES for 5-[[6-(2,5-dihydropyrrol-1-yl)-9-methylpurin-2-yl]sulfanylmethyl]-2-methoxyaniline is COc1ccc(CSc2nc(N3CC=CC3)c3ncn(C)c3n2)cc1N.
What is the InChIKey of 5-[[6-(2,5-dihydropyrrol-1-yl)-9-methylpurin-2-yl]sulfanylmethyl]-2-methoxyaniline?
The InChIKey is GSJKJHPQHRJDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-23-11-20-15-16(23)21-18(22-17(15)24-7-3-4-8-24)26-10-12-5-6-14(25-2)13(19)9-12/h3-6,9,11H,7-8,10,19H2,1-2H3.
What are the key properties of 5-[[6-(2,5-dihydropyrrol-1-yl)-9-methylpurin-2-yl]sulfanylmethyl]-2-methoxyaniline?
5-[[6-(2,5-dihydropyrrol-1-yl)-9-methylpurin-2-yl]sulfanylmethyl]-2-methoxyaniline has a molecular weight of 368.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(2,5-dihydropyrrol-1-yl)-9-methylpurin-2-yl]sulfanylmethyl]-2-methoxyaniline is sourced from PubChem (CID 66597171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).