3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide

C21H20N6O4S — CID 70855452

IUPAC3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1c(Sc2cc3c(cc2-c2ccc(C)o2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C21H20N6O4S/c1-11-3-4-13(31-11)12-7-14-15(30-10-29-14)8-16(12)32-21-26-18-19(22)24-9-25-20(18)27(21)6-5-17(28)23-2/h3-4,7-9H,5-6,10H2,1-2H3,(H,23,28)(H2,22,24,25)
InChIKeyDMXGJXXKNZTMGD-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.99
Rot. Bonds6

About 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide

3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide (PubChem CID 70855452) has the molecular formula C21H20N6O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide
PubChem CID70855452
Molecular FormulaC21H20N6O4S
Molecular Weight452.50 g/mol
Exact Mass452.13
IUPAC Name3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1c(Sc2cc3c(cc2-c2ccc(C)o2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C21H20N6O4S/c1-11-3-4-13(31-11)12-7-14-15(30-10-29-14)8-16(12)32-21-26-18-19(22)24-9-25-20(18)27(21)6-5-17(28)23-2/h3-4,7-9H,5-6,10H2,1-2H3,(H,23,28)(H2,22,24,25)
InChIKeyDMXGJXXKNZTMGD-UHFFFAOYSA-N
XLogP2.99
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-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

8-[(6-Ethenyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 126605441
6-[6-Amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide
CID 51347792
1-[6-[4-Amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone
CID 25074286
8-[[6-(5-Methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 51347490
8-[[6-[5-(Aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 51347633
9-[2-(2,2-Dimethylpropylamino)ethyl]-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
CID 51347634
8-[[6-[5-(Aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine
CID 51347635
5-[6-Amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide
CID 51347636
1-[4-[2-[6-Amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 51347943
8-[[6-(5-Methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine
CID 51347944
9-[3-(Tert-butylamino)propyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
CID 51348085
1-[6-Amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol
CID 51348086

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide?
The IUPAC name of 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide (CID 70855452) is 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide?
The canonical SMILES for 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide is CNC(=O)CCn1c(Sc2cc3c(cc2-c2ccc(C)o2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide?
The InChIKey is DMXGJXXKNZTMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S/c1-11-3-4-13(31-11)12-7-14-15(30-10-29-14)8-16(12)32-21-26-18-19(22)24-9-25-20(18)27(21)6-5-17(28)23-2/h3-4,7-9H,5-6,10H2,1-2H3,(H,23,28)(H2,22,24,25).
What are the key properties of 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide?
3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide has a molecular weight of 452.50 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide is sourced from PubChem (CID 70855452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).