2-fluoro-8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine

C17H15FIN5OS — CID 10140801

IUPAC2-fluoro-8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)nc(F)nc21
InChIInChI=1S/C17H15FIN5OS/c1-3-4-5-8-24-15-13(14(20)22-16(18)23-15)21-17(24)26-12-9-10(25-2)6-7-11(12)19/h1,6-7,9H,4-5,8H2,2H3,(H2,20,22,23)
InChIKeyDQJGAHVMXRVGOK-UHFFFAOYSA-N
MW483.31 g/mol
LogP3.73
Rot. Bonds6

About 2-fluoro-8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine

2-fluoro-8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine (PubChem CID 10140801) has the molecular formula C17H15FIN5OS and a molecular weight of 483.31 g/mol. Its IUPAC name is 2-fluoro-8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine.

Molecular Properties

Compound Name2-fluoro-8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
PubChem CID10140801
Molecular FormulaC17H15FIN5OS
Molecular Weight483.31 g/mol
Exact Mass483.00
IUPAC Name2-fluoro-8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)nc(F)nc21
InChIInChI=1S/C17H15FIN5OS/c1-3-4-5-8-24-15-13(14(20)22-16(18)23-15)21-17(24)26-12-9-10(25-2)6-7-11(12)19/h1,6-7,9H,4-5,8H2,2H3,(H2,20,22,23)
InChIKeyDQJGAHVMXRVGOK-UHFFFAOYSA-N
XLogP3.73
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The IUPAC name of 2-fluoro-8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine (CID 10140801) is 2-fluoro-8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine.
What is the SMILES notation for 2-fluoro-8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The canonical SMILES for 2-fluoro-8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine is C#CCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)nc(F)nc21.
What is the InChIKey of 2-fluoro-8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The InChIKey is DQJGAHVMXRVGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FIN5OS/c1-3-4-5-8-24-15-13(14(20)22-16(18)23-15)21-17(24)26-12-9-10(25-2)6-7-11(12)19/h1,6-7,9H,4-5,8H2,2H3,(H2,20,22,23).
What are the key properties of 2-fluoro-8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
2-fluoro-8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine has a molecular weight of 483.31 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine is sourced from PubChem (CID 10140801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).