9-pent-4-ynyl-8-(2,4,5-trichlorophenyl)sulfanylpurin-6-amine

C16H12Cl3N5S — CID 11223683

IUPAC9-pent-4-ynyl-8-(2,4,5-trichlorophenyl)sulfanylpurin-6-amine
SMILESC#CCCCn1c(Sc2cc(Cl)c(Cl)cc2Cl)nc2c(N)ncnc21
InChIInChI=1S/C16H12Cl3N5S/c1-2-3-4-5-24-15-13(14(20)21-8-22-15)23-16(24)25-12-7-10(18)9(17)6-11(12)19/h1,6-8H,3-5H2,(H2,20,21,22)
InChIKeyHKCGVSYYAMBCJV-UHFFFAOYSA-N
MW412.73 g/mol
LogP4.93
Rot. Bonds5

About 9-pent-4-ynyl-8-(2,4,5-trichlorophenyl)sulfanylpurin-6-amine

9-pent-4-ynyl-8-(2,4,5-trichlorophenyl)sulfanylpurin-6-amine (PubChem CID 11223683) has the molecular formula C16H12Cl3N5S and a molecular weight of 412.73 g/mol. Its IUPAC name is 9-pent-4-ynyl-8-(2,4,5-trichlorophenyl)sulfanylpurin-6-amine.

Molecular Properties

Compound Name9-pent-4-ynyl-8-(2,4,5-trichlorophenyl)sulfanylpurin-6-amine
PubChem CID11223683
Molecular FormulaC16H12Cl3N5S
Molecular Weight412.73 g/mol
Exact Mass410.99
IUPAC Name9-pent-4-ynyl-8-(2,4,5-trichlorophenyl)sulfanylpurin-6-amine
SMILESC#CCCCn1c(Sc2cc(Cl)c(Cl)cc2Cl)nc2c(N)ncnc21
InChIInChI=1S/C16H12Cl3N5S/c1-2-3-4-5-24-15-13(14(20)21-8-22-15)23-16(24)25-12-7-10(18)9(17)6-11(12)19/h1,6-8H,3-5H2,(H2,20,21,22)
InChIKeyHKCGVSYYAMBCJV-UHFFFAOYSA-N
XLogP4.93
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.73
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-pent-4-ynyl-8-(2,4,5-trichlorophenyl)sulfanylpurin-6-amine?
The IUPAC name of 9-pent-4-ynyl-8-(2,4,5-trichlorophenyl)sulfanylpurin-6-amine (CID 11223683) is 9-pent-4-ynyl-8-(2,4,5-trichlorophenyl)sulfanylpurin-6-amine.
What is the SMILES notation for 9-pent-4-ynyl-8-(2,4,5-trichlorophenyl)sulfanylpurin-6-amine?
The canonical SMILES for 9-pent-4-ynyl-8-(2,4,5-trichlorophenyl)sulfanylpurin-6-amine is C#CCCCn1c(Sc2cc(Cl)c(Cl)cc2Cl)nc2c(N)ncnc21.
What is the InChIKey of 9-pent-4-ynyl-8-(2,4,5-trichlorophenyl)sulfanylpurin-6-amine?
The InChIKey is HKCGVSYYAMBCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N5S/c1-2-3-4-5-24-15-13(14(20)21-8-22-15)23-16(24)25-12-7-10(18)9(17)6-11(12)19/h1,6-8H,3-5H2,(H2,20,21,22).
What are the key properties of 9-pent-4-ynyl-8-(2,4,5-trichlorophenyl)sulfanylpurin-6-amine?
9-pent-4-ynyl-8-(2,4,5-trichlorophenyl)sulfanylpurin-6-amine has a molecular weight of 412.73 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pent-4-ynyl-8-(2,4,5-trichlorophenyl)sulfanylpurin-6-amine is sourced from PubChem (CID 11223683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).