8-(2-chlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine

C16H14ClN5S — CID 11198704

IUPAC8-(2-chlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Sc2ccccc2Cl)nc2c(N)ncnc21
InChIInChI=1S/C16H14ClN5S/c1-2-3-6-9-22-15-13(14(18)19-10-20-15)21-16(22)23-12-8-5-4-7-11(12)17/h1,4-5,7-8,10H,3,6,9H2,(H2,18,19,20)
InChIKeyJHZBOIPSJMFFLE-UHFFFAOYSA-N
MW343.84 g/mol
LogP3.63
Rot. Bonds5

About 8-(2-chlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine

8-(2-chlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine (PubChem CID 11198704) has the molecular formula C16H14ClN5S and a molecular weight of 343.84 g/mol. Its IUPAC name is 8-(2-chlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine.

Molecular Properties

Compound Name8-(2-chlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
PubChem CID11198704
Molecular FormulaC16H14ClN5S
Molecular Weight343.84 g/mol
Exact Mass343.07
IUPAC Name8-(2-chlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Sc2ccccc2Cl)nc2c(N)ncnc21
InChIInChI=1S/C16H14ClN5S/c1-2-3-6-9-22-15-13(14(18)19-10-20-15)21-16(22)23-12-8-5-4-7-11(12)17/h1,4-5,7-8,10H,3,6,9H2,(H2,18,19,20)
InChIKeyJHZBOIPSJMFFLE-UHFFFAOYSA-N
XLogP3.63
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-(2-chlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The IUPAC name of 8-(2-chlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine (CID 11198704) is 8-(2-chlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine.
What is the SMILES notation for 8-(2-chlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The canonical SMILES for 8-(2-chlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine is C#CCCCn1c(Sc2ccccc2Cl)nc2c(N)ncnc21.
What is the InChIKey of 8-(2-chlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The InChIKey is JHZBOIPSJMFFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5S/c1-2-3-6-9-22-15-13(14(18)19-10-20-15)21-16(22)23-12-8-5-4-7-11(12)17/h1,4-5,7-8,10H,3,6,9H2,(H2,18,19,20).
What are the key properties of 8-(2-chlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
8-(2-chlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine has a molecular weight of 343.84 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine is sourced from PubChem (CID 11198704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).