5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfanylmethyl]-2-propoxyaniline

C22H30N6O2S — CID 66597169

IUPAC5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfanylmethyl]-2-propoxyaniline
SMILESCCCOc1ccc(CSc2nc(N3CCOCC3)c3nc(CC)n(C)c3n2)cc1N
InChIInChI=1S/C22H30N6O2S/c1-4-10-30-17-7-6-15(13-16(17)23)14-31-22-25-20-19(24-18(5-2)27(20)3)21(26-22)28-8-11-29-12-9-28/h6-7,13H,4-5,8-12,14,23H2,1-3H3
InChIKeyWISAEMZMQAHDAQ-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.43
Rot. Bonds8

About 5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfanylmethyl]-2-propoxyaniline

5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfanylmethyl]-2-propoxyaniline (PubChem CID 66597169) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is 5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfanylmethyl]-2-propoxyaniline.

Molecular Properties

Compound Name5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfanylmethyl]-2-propoxyaniline
PubChem CID66597169
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Name5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfanylmethyl]-2-propoxyaniline
SMILESCCCOc1ccc(CSc2nc(N3CCOCC3)c3nc(CC)n(C)c3n2)cc1N
InChIInChI=1S/C22H30N6O2S/c1-4-10-30-17-7-6-15(13-16(17)23)14-31-22-25-20-19(24-18(5-2)27(20)3)21(26-22)28-8-11-29-12-9-28/h6-7,13H,4-5,8-12,14,23H2,1-3H3
InChIKeyWISAEMZMQAHDAQ-UHFFFAOYSA-N
XLogP3.43
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfanylmethyl]-2-propoxyaniline?
The IUPAC name of 5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfanylmethyl]-2-propoxyaniline (CID 66597169) is 5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfanylmethyl]-2-propoxyaniline.
What is the SMILES notation for 5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfanylmethyl]-2-propoxyaniline?
The canonical SMILES for 5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfanylmethyl]-2-propoxyaniline is CCCOc1ccc(CSc2nc(N3CCOCC3)c3nc(CC)n(C)c3n2)cc1N.
What is the InChIKey of 5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfanylmethyl]-2-propoxyaniline?
The InChIKey is WISAEMZMQAHDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-4-10-30-17-7-6-15(13-16(17)23)14-31-22-25-20-19(24-18(5-2)27(20)3)21(26-22)28-8-11-29-12-9-28/h6-7,13H,4-5,8-12,14,23H2,1-3H3.
What are the key properties of 5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfanylmethyl]-2-propoxyaniline?
5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfanylmethyl]-2-propoxyaniline has a molecular weight of 442.59 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfanylmethyl]-2-propoxyaniline is sourced from PubChem (CID 66597169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).