8-[(5-iodo-2,3-dihydro-1-benzothiophen-6-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C19H23IN6S2 — CID 67115431

About 8-[(5-iodo-2,3-dihydro-1-benzothiophen-6-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

8-[(5-iodo-2,3-dihydro-1-benzothiophen-6-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 67115431) has the molecular formula C19H23IN6S2 and a molecular weight of 526.47 g/mol. Its IUPAC name is 8-[(5-iodo-2,3-dihydro-1-benzothiophen-6-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

• Compound Name: 8-[(5-iodo-2,3-dihydro-1-benzothiophen-6-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
• PubChem CID: 67115431
• Molecular Formula: C19H23IN6S2
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.05
• IUPAC Name: 8-[(5-iodo-2,3-dihydro-1-benzothiophen-6-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
• SMILES: CC(C)NCCCn1c(Sc2cc3c(cc2I)CCS3)nc2c(N)ncnc21
• InChI: InChI=1S/C19H23IN6S2/c1-11(2)22-5-3-6-26-18-16(17(21)23-10-24-18)25-19(26)28-15-9-14-12(4-7-27-14)8-13(15)20/h8-11,22H,3-7H2,1-2H3,(H2,21,23,24)
• InChIKey: XJOVJTWGCIDQQC-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 81.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 8-[(5-iodo-2,3-dihydro-1-benzothiophen-6-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?

The IUPAC name of 8-[(5-iodo-2,3-dihydro-1-benzothiophen-6-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 67115431) is 8-[(5-iodo-2,3-dihydro-1-benzothiophen-6-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

What is the SMILES notation for 8-[(5-iodo-2,3-dihydro-1-benzothiophen-6-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?

The canonical SMILES for 8-[(5-iodo-2,3-dihydro-1-benzothiophen-6-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is CC(C)NCCCn1c(Sc2cc3c(cc2I)CCS3)nc2c(N)ncnc21.

What is the InChIKey of 8-[(5-iodo-2,3-dihydro-1-benzothiophen-6-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?

The InChIKey is XJOVJTWGCIDQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IN6S2/c1-11(2)22-5-3-6-26-18-16(17(21)23-10-24-18)25-19(26)28-15-9-14-12(4-7-27-14)8-13(15)20/h8-11,22H,3-7H2,1-2H3,(H2,21,23,24).

What are the key properties of 8-[(5-iodo-2,3-dihydro-1-benzothiophen-6-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?

8-[(5-iodo-2,3-dihydro-1-benzothiophen-6-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 526.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(5-iodo-2,3-dihydro-1-benzothiophen-6-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 67115431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).