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

C19H21IN6OS — CID 67115604

IUPAC8-[(6-iodo-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3ccoc3cc2I)nc2c(N)ncnc21
InChIInChI=1S/C19H21IN6OS/c1-11(2)22-5-3-6-26-18-16(17(21)23-10-24-18)25-19(26)28-15-8-12-4-7-27-14(12)9-13(15)20/h4,7-11,22H,3,5-6H2,1-2H3,(H2,21,23,24)
InChIKeyORHSRTBOBULQOM-UHFFFAOYSA-N
MW508.39 g/mol
LogP4.30
Rot. Bonds7

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

8-[(6-iodo-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 67115604) has the molecular formula C19H21IN6OS and a molecular weight of 508.39 g/mol. Its IUPAC name is 8-[(6-iodo-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-[(6-iodo-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID67115604
Molecular FormulaC19H21IN6OS
Molecular Weight508.39 g/mol
Exact Mass508.05
IUPAC Name8-[(6-iodo-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3ccoc3cc2I)nc2c(N)ncnc21
InChIInChI=1S/C19H21IN6OS/c1-11(2)22-5-3-6-26-18-16(17(21)23-10-24-18)25-19(26)28-15-8-12-4-7-27-14(12)9-13(15)20/h4,7-11,22H,3,5-6H2,1-2H3,(H2,21,23,24)
InChIKeyORHSRTBOBULQOM-UHFFFAOYSA-N
XLogP4.30
TPSA94.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.39
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(6-iodo-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-[(6-iodo-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 67115604) is 8-[(6-iodo-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-[(6-iodo-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-[(6-iodo-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is CC(C)NCCCn1c(Sc2cc3ccoc3cc2I)nc2c(N)ncnc21.
What is the InChIKey of 8-[(6-iodo-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is ORHSRTBOBULQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN6OS/c1-11(2)22-5-3-6-26-18-16(17(21)23-10-24-18)25-19(26)28-15-8-12-4-7-27-14(12)9-13(15)20/h4,7-11,22H,3,5-6H2,1-2H3,(H2,21,23,24).
What are the key properties of 8-[(6-iodo-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
8-[(6-iodo-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 508.39 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-iodo-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 67115604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).