9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine

C23H27N7O3S — CID 67115772

About 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine

9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (PubChem CID 67115772) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
• PubChem CID: 67115772
• Molecular Formula: C23H27N7O3S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.19
• IUPAC Name: 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
• SMILES: Cc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCNCC(C)(C)C)OCO3)o1
• InChI: InChI=1S/C23H27N7O3S/c1-13-9-26-21(33-13)14-7-15-16(32-12-31-15)8-17(14)34-22-29-18-19(24)27-11-28-20(18)30(22)6-5-25-10-23(2,3)4/h7-9,11,25H,5-6,10,12H2,1-4H3,(H2,24,27,28)
• InChIKey: YNUVMGFURSKOEO-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 126.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?

The IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (CID 67115772) is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.

What is the SMILES notation for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?

The canonical SMILES for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is Cc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCNCC(C)(C)C)OCO3)o1.

What is the InChIKey of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?

The InChIKey is YNUVMGFURSKOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-13-9-26-21(33-13)14-7-15-16(32-12-31-15)8-17(14)34-22-29-18-19(24)27-11-28-20(18)30(22)6-5-25-10-23(2,3)4/h7-9,11,25H,5-6,10,12H2,1-4H3,(H2,24,27,28).

What are the key properties of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?

9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine has a molecular weight of 481.58 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 67115772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).