6-(cyclohexylmethoxy)-N-(4-ethenylsulfonylphenyl)-7H-purin-2-amine

C20H23N5O3S — CID 118704754

IUPAC6-(cyclohexylmethoxy)-N-(4-ethenylsulfonylphenyl)-7H-purin-2-amine
SMILESC=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C20H23N5O3S/c1-2-29(26,27)16-10-8-15(9-11-16)23-20-24-18-17(21-13-22-18)19(25-20)28-12-14-6-4-3-5-7-14/h2,8-11,13-14H,1,3-7,12H2,(H2,21,22,23,24,25)
InChIKeyKGWSQGUVJUGIPF-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.97
Rot. Bonds7

About 6-(cyclohexylmethoxy)-N-(4-ethenylsulfonylphenyl)-7H-purin-2-amine

6-(cyclohexylmethoxy)-N-(4-ethenylsulfonylphenyl)-7H-purin-2-amine (PubChem CID 118704754) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 6-(cyclohexylmethoxy)-N-(4-ethenylsulfonylphenyl)-7H-purin-2-amine.

Molecular Properties

Compound Name6-(cyclohexylmethoxy)-N-(4-ethenylsulfonylphenyl)-7H-purin-2-amine
PubChem CID118704754
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name6-(cyclohexylmethoxy)-N-(4-ethenylsulfonylphenyl)-7H-purin-2-amine
SMILESC=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C20H23N5O3S/c1-2-29(26,27)16-10-8-15(9-11-16)23-20-24-18-17(21-13-22-18)19(25-20)28-12-14-6-4-3-5-7-14/h2,8-11,13-14H,1,3-7,12H2,(H2,21,22,23,24,25)
InChIKeyKGWSQGUVJUGIPF-UHFFFAOYSA-N
XLogP3.97
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexylmethoxy)-N-(4-ethenylsulfonylphenyl)-7H-purin-2-amine?
The IUPAC name of 6-(cyclohexylmethoxy)-N-(4-ethenylsulfonylphenyl)-7H-purin-2-amine (CID 118704754) is 6-(cyclohexylmethoxy)-N-(4-ethenylsulfonylphenyl)-7H-purin-2-amine.
What is the SMILES notation for 6-(cyclohexylmethoxy)-N-(4-ethenylsulfonylphenyl)-7H-purin-2-amine?
The canonical SMILES for 6-(cyclohexylmethoxy)-N-(4-ethenylsulfonylphenyl)-7H-purin-2-amine is C=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 6-(cyclohexylmethoxy)-N-(4-ethenylsulfonylphenyl)-7H-purin-2-amine?
The InChIKey is KGWSQGUVJUGIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-2-29(26,27)16-10-8-15(9-11-16)23-20-24-18-17(21-13-22-18)19(25-20)28-12-14-6-4-3-5-7-14/h2,8-11,13-14H,1,3-7,12H2,(H2,21,22,23,24,25).
What are the key properties of 6-(cyclohexylmethoxy)-N-(4-ethenylsulfonylphenyl)-7H-purin-2-amine?
6-(cyclohexylmethoxy)-N-(4-ethenylsulfonylphenyl)-7H-purin-2-amine has a molecular weight of 413.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylmethoxy)-N-(4-ethenylsulfonylphenyl)-7H-purin-2-amine is sourced from PubChem (CID 118704754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).