5-[[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]methyl]thiophene-2-sulfonamide

C17H22N6O3S2 — CID 5329575

IUPAC5-[[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]methyl]thiophene-2-sulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2nc(OCC3CCCCC3)c3[nH]cnc3n2)s1
InChIInChI=1S/C17H22N6O3S2/c18-28(24,25)13-7-6-12(27-13)8-19-17-22-15-14(20-10-21-15)16(23-17)26-9-11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H2,18,24,25)(H2,19,20,21,22,23)
InChIKeyWMFROQHRVKTYOR-UHFFFAOYSA-N
MW422.54 g/mol
LogP2.63
Rot. Bonds7

About 5-[[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]methyl]thiophene-2-sulfonamide

5-[[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]methyl]thiophene-2-sulfonamide (PubChem CID 5329575) has the molecular formula C17H22N6O3S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 5-[[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]methyl]thiophene-2-sulfonamide
PubChem CID5329575
Molecular FormulaC17H22N6O3S2
Molecular Weight422.54 g/mol
Exact Mass422.12
IUPAC Name5-[[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]methyl]thiophene-2-sulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2nc(OCC3CCCCC3)c3[nH]cnc3n2)s1
InChIInChI=1S/C17H22N6O3S2/c18-28(24,25)13-7-6-12(27-13)8-19-17-22-15-14(20-10-21-15)16(23-17)26-9-11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H2,18,24,25)(H2,19,20,21,22,23)
InChIKeyWMFROQHRVKTYOR-UHFFFAOYSA-N
XLogP2.63
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]methyl]thiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]methyl]thiophene-2-sulfonamide?
The IUPAC name of 5-[[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]methyl]thiophene-2-sulfonamide (CID 5329575) is 5-[[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-[[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]methyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-[[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]methyl]thiophene-2-sulfonamide is NS(=O)(=O)c1ccc(CNc2nc(OCC3CCCCC3)c3[nH]cnc3n2)s1.
What is the InChIKey of 5-[[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]methyl]thiophene-2-sulfonamide?
The InChIKey is WMFROQHRVKTYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3S2/c18-28(24,25)13-7-6-12(27-13)8-19-17-22-15-14(20-10-21-15)16(23-17)26-9-11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H2,18,24,25)(H2,19,20,21,22,23).
What are the key properties of 5-[[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]methyl]thiophene-2-sulfonamide?
5-[[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]methyl]thiophene-2-sulfonamide has a molecular weight of 422.54 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 5329575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).