8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C19H23IN6OS — CID 118670543

IUPAC8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2[123I])OCC3)nc2c(N)ncnc21
InChIInChI=1S/C19H23IN6OS/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/h8-11,22H,3-7H2,1-2H3,(H2,21,23,24)/i20-4
InChIKeyCIIBAZYPJXIWNJ-BMILMZPDSA-N
MW506.41 g/mol
LogP3.49
Rot. Bonds7

About 8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 118670543) has the molecular formula C19H23IN6OS and a molecular weight of 506.41 g/mol. Its IUPAC name is 8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID118670543
Molecular FormulaC19H23IN6OS
Molecular Weight506.41 g/mol
Exact Mass506.07
IUPAC Name8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2[123I])OCC3)nc2c(N)ncnc21
InChIInChI=1S/C19H23IN6OS/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/h8-11,22H,3-7H2,1-2H3,(H2,21,23,24)/i20-4
InChIKeyCIIBAZYPJXIWNJ-BMILMZPDSA-N
XLogP3.49
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 53.49
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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Related Compounds

8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 90364119
N-[3-[6-amino-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide
CID 122534173
8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 51347044
8-[(6-(131I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-yl(13N)amino)propyl]purin-6-amine
CID 118670540
9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
CID 102315651
8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine
CID 121353096
N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide
CID 167039712
8-[(5-iodo-2,3-dihydro-1-benzothiophen-6-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 67115431
8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 121459805
8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine
CID 121353047
3-[6-amino-8-[(6-ethenyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]purin-9-yl]propanamide
CID 89036667
9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine
CID 126605453

Frequently Asked Questions

What is the IUPAC name of 8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 118670543) is 8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is CC(C)NCCCn1c(Sc2cc3c(cc2[123I])OCC3)nc2c(N)ncnc21.
What is the InChIKey of 8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is CIIBAZYPJXIWNJ-BMILMZPDSA-N. The full InChI is InChI=1S/C19H23IN6OS/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/h8-11,22H,3-7H2,1-2H3,(H2,21,23,24)/i20-4.
What are the key properties of 8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 506.41 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 118670543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).