8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C17H19Cl2IN6S — CID 121459805

IUPAC8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2I)nc2c(N)ncnc21
InChIInChI=1S/C17H19Cl2IN6S/c1-9(2)22-4-3-5-26-16-14(15(21)23-8-24-16)25-17(26)27-12-7-10(18)6-11(19)13(12)20/h6-9,22H,3-5H2,1-2H3,(H2,21,23,24)
InChIKeyXPQFPJPGZLIOSE-UHFFFAOYSA-N
MW537.26 g/mol
LogP4.86
Rot. Bonds7

About 8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine

8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 121459805) has the molecular formula C17H19Cl2IN6S and a molecular weight of 537.26 g/mol. Its IUPAC name is 8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID121459805
Molecular FormulaC17H19Cl2IN6S
Molecular Weight537.26 g/mol
Exact Mass535.98
IUPAC Name8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2I)nc2c(N)ncnc21
InChIInChI=1S/C17H19Cl2IN6S/c1-9(2)22-4-3-5-26-16-14(15(21)23-8-24-16)25-17(26)27-12-7-10(18)6-11(19)13(12)20/h6-9,22H,3-5H2,1-2H3,(H2,21,23,24)
InChIKeyXPQFPJPGZLIOSE-UHFFFAOYSA-N
XLogP4.86
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.26
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

8-[(5-iodo-2,3-dihydro-1-benzothiophen-6-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 67115431
8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 90364119
8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 51347044
9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
CID 102315651
8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 118670543
8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine
CID 121353096
8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine
CID 121353047
N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide
CID 90073502
9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine
CID 67115484
9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
CID 16737864
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine
CID 16737867
tert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate
CID 121459787

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 121459805) is 8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine is CC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2I)nc2c(N)ncnc21.
What is the InChIKey of 8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is XPQFPJPGZLIOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2IN6S/c1-9(2)22-4-3-5-26-16-14(15(21)23-8-24-16)25-17(26)27-12-7-10(18)6-11(19)13(12)20/h6-9,22H,3-5H2,1-2H3,(H2,21,23,24).
What are the key properties of 8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 537.26 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 121459805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).