8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(pentan-3-ylamino)propyl]purin-6-amine

C20H27IN6OS — CID 11613386

IUPAC8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(pentan-3-ylamino)propyl]purin-6-amine
SMILESCCC(CC)NCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIInChI=1S/C20H27IN6OS/c1-4-13(5-2)23-9-6-10-27-19-17(18(22)24-12-25-19)26-20(27)29-16-11-14(28-3)7-8-15(16)21/h7-8,11-13,23H,4-6,9-10H2,1-3H3,(H2,22,24,25)
InChIKeyZISPNJILQDJGRR-UHFFFAOYSA-N
MW526.45 g/mol
LogP4.34
Rot. Bonds10

About 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(pentan-3-ylamino)propyl]purin-6-amine

8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(pentan-3-ylamino)propyl]purin-6-amine (PubChem CID 11613386) has the molecular formula C20H27IN6OS and a molecular weight of 526.45 g/mol. Its IUPAC name is 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(pentan-3-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(pentan-3-ylamino)propyl]purin-6-amine
PubChem CID11613386
Molecular FormulaC20H27IN6OS
Molecular Weight526.45 g/mol
Exact Mass526.10
IUPAC Name8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(pentan-3-ylamino)propyl]purin-6-amine
SMILESCCC(CC)NCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIInChI=1S/C20H27IN6OS/c1-4-13(5-2)23-9-6-10-27-19-17(18(22)24-12-25-19)26-20(27)29-16-11-14(28-3)7-8-15(16)21/h7-8,11-13,23H,4-6,9-10H2,1-3H3,(H2,22,24,25)
InChIKeyZISPNJILQDJGRR-UHFFFAOYSA-N
XLogP4.34
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.45
LogP ≤ 54.34
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-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(pentan-3-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(pentan-3-ylamino)propyl]purin-6-amine (CID 11613386) is 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(pentan-3-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(pentan-3-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(pentan-3-ylamino)propyl]purin-6-amine is CCC(CC)NCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21.
What is the InChIKey of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(pentan-3-ylamino)propyl]purin-6-amine?
The InChIKey is ZISPNJILQDJGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27IN6OS/c1-4-13(5-2)23-9-6-10-27-19-17(18(22)24-12-25-19)26-20(27)29-16-11-14(28-3)7-8-15(16)21/h7-8,11-13,23H,4-6,9-10H2,1-3H3,(H2,22,24,25).
What are the key properties of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(pentan-3-ylamino)propyl]purin-6-amine?
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(pentan-3-ylamino)propyl]purin-6-amine has a molecular weight of 526.45 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(pentan-3-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 11613386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).