9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine

C24H29N7O3S — CID 51348818

About 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine

9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine (PubChem CID 51348818) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine
• PubChem CID: 51348818
• Molecular Formula: C24H29N7O3S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.21
• IUPAC Name: 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine
• SMILES: Cc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCNCC(C)(C)C)OCCO3)o1
• InChI: InChI=1S/C24H29N7O3S/c1-14-11-27-22(34-14)15-9-16-17(33-8-7-32-16)10-18(15)35-23-30-19-20(25)28-13-29-21(19)31(23)6-5-26-12-24(2,3)4/h9-11,13,26H,5-8,12H2,1-4H3,(H2,25,28,29)
• InChIKey: CORRXHMXSNOZJO-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 126.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	3.93
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-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine?

The IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine (CID 51348818) is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine.

What is the SMILES notation for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine?

The canonical SMILES for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine is Cc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCNCC(C)(C)C)OCCO3)o1.

What is the InChIKey of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine?

The InChIKey is CORRXHMXSNOZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S/c1-14-11-27-22(34-14)15-9-16-17(33-8-7-32-16)10-18(15)35-23-30-19-20(25)28-13-29-21(19)31(23)6-5-26-12-24(2,3)4/h9-11,13,26H,5-8,12H2,1-4H3,(H2,25,28,29).

What are the key properties of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine?

9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine has a molecular weight of 495.61 g/mol, XLogP of 3.93, 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-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 51348818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).