9-[2-(cyclopropylmethylamino)ethyl]-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-6-amine

C19H21IN6O2S — CID 121353232

About 9-[2-(cyclopropylmethylamino)ethyl]-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-6-amine

9-[2-(cyclopropylmethylamino)ethyl]-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-6-amine (PubChem CID 121353232) has the molecular formula C19H21IN6O2S and a molecular weight of 524.39 g/mol. Its IUPAC name is 9-[2-(cyclopropylmethylamino)ethyl]-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[2-(cyclopropylmethylamino)ethyl]-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-6-amine
• PubChem CID: 121353232
• Molecular Formula: C19H21IN6O2S
• Molecular Weight: 524.39 g/mol
• Exact Mass: 524.05
• IUPAC Name: 9-[2-(cyclopropylmethylamino)ethyl]-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-6-amine
• SMILES: Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCCO3)n2CCNCC1CC1
• InChI: InChI=1S/C19H21IN6O2S/c20-12-7-13-14(28-6-5-27-13)8-15(12)29-19-25-16-17(21)23-10-24-18(16)26(19)4-3-22-9-11-1-2-11/h7-8,10-11,22H,1-6,9H2,(H2,21,23,24)
• InChIKey: WAJBFSASVKOTBP-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.39
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-(cyclopropylmethylamino)ethyl]-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-6-amine?

The IUPAC name of 9-[2-(cyclopropylmethylamino)ethyl]-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-6-amine (CID 121353232) is 9-[2-(cyclopropylmethylamino)ethyl]-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-6-amine.

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

The canonical SMILES for 9-[2-(cyclopropylmethylamino)ethyl]-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-6-amine is Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCCO3)n2CCNCC1CC1.

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

The InChIKey is WAJBFSASVKOTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN6O2S/c20-12-7-13-14(28-6-5-27-13)8-15(12)29-19-25-16-17(21)23-10-24-18(16)26(19)4-3-22-9-11-1-2-11/h7-8,10-11,22H,1-6,9H2,(H2,21,23,24).

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

9-[2-(cyclopropylmethylamino)ethyl]-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-6-amine has a molecular weight of 524.39 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(cyclopropylmethylamino)ethyl]-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 121353232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).