4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide

C13H14N6O2S — CID 123949430

IUPAC4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide
SMILESCNS(=O)c1ccc(OC)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H14N6O2S/c1-14-22(20)8-3-4-10(21-2)9(5-8)19-13-11-12(16-6-15-11)17-7-18-13/h3-7,14H,1-2H3,(H2,15,16,17,18,19)
InChIKeyVGXUZRSBMDDPOG-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.35
Rot. Bonds5

About 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide

4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide (PubChem CID 123949430) has the molecular formula C13H14N6O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide
PubChem CID123949430
Molecular FormulaC13H14N6O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide
SMILESCNS(=O)c1ccc(OC)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H14N6O2S/c1-14-22(20)8-3-4-10(21-2)9(5-8)19-13-11-12(16-6-15-11)17-7-18-13/h3-7,14H,1-2H3,(H2,15,16,17,18,19)
InChIKeyVGXUZRSBMDDPOG-UHFFFAOYSA-N
XLogP1.35
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide?
The IUPAC name of 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide (CID 123949430) is 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide.
What is the SMILES notation for 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide?
The canonical SMILES for 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide is CNS(=O)c1ccc(OC)c(Nc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide?
The InChIKey is VGXUZRSBMDDPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2S/c1-14-22(20)8-3-4-10(21-2)9(5-8)19-13-11-12(16-6-15-11)17-7-18-13/h3-7,14H,1-2H3,(H2,15,16,17,18,19).
What are the key properties of 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide?
4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide has a molecular weight of 318.36 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide is sourced from PubChem (CID 123949430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).