3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide

C18H20N6O3S — CID 167039537

IUPAC3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide
SMILESCCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC(=O)NC)OCO2
InChIInChI=1S/C18H20N6O3S/c1-3-10-6-11-12(27-9-26-11)7-13(10)28-18-23-15-16(19)21-8-22-17(15)24(18)5-4-14(25)20-2/h6-8H,3-5,9H2,1-2H3,(H,20,25)(H2,19,21,22)
InChIKeyWIFZXTNCXCJMEU-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.99
Rot. Bonds6

About 3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide

3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide (PubChem CID 167039537) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide
PubChem CID167039537
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide
SMILESCCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC(=O)NC)OCO2
InChIInChI=1S/C18H20N6O3S/c1-3-10-6-11-12(27-9-26-11)7-13(10)28-18-23-15-16(19)21-8-22-17(15)24(18)5-4-14(25)20-2/h6-8H,3-5,9H2,1-2H3,(H,20,25)(H2,19,21,22)
InChIKeyWIFZXTNCXCJMEU-UHFFFAOYSA-N
XLogP1.99
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide
CID 90073416
3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide
CID 70855338
4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide
CID 68653127
3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-propan-2-ylpropanamide
CID 70855443
3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide
CID 90073357
3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-(2-methylpropyl)propanamide
CID 90073125
2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate
CID 59803555
2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide
CID 167039860
8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine
CID 121353093
N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide
CID 59581089
2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide
CID 70855794
N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide
CID 90073015

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide?
The IUPAC name of 3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide (CID 167039537) is 3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide?
The canonical SMILES for 3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide is CCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC(=O)NC)OCO2.
What is the InChIKey of 3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide?
The InChIKey is WIFZXTNCXCJMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-3-10-6-11-12(27-9-26-11)7-13(10)28-18-23-15-16(19)21-8-22-17(15)24(18)5-4-14(25)20-2/h6-8H,3-5,9H2,1-2H3,(H,20,25)(H2,19,21,22).
What are the key properties of 3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide?
3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide has a molecular weight of 400.46 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide is sourced from PubChem (CID 167039537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).