8-(3,5-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine

C16H13Cl2N5S — CID 11406285

IUPAC8-(3,5-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIInChI=1S/C16H13Cl2N5S/c1-2-3-4-5-23-15-13(14(19)20-9-21-15)22-16(23)24-12-7-10(17)6-11(18)8-12/h1,6-9H,3-5H2,(H2,19,20,21)
InChIKeyCTWGQTGRSYPVSO-UHFFFAOYSA-N
MW378.29 g/mol
LogP4.28
Rot. Bonds5

About 8-(3,5-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine

8-(3,5-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine (PubChem CID 11406285) has the molecular formula C16H13Cl2N5S and a molecular weight of 378.29 g/mol. Its IUPAC name is 8-(3,5-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine.

Molecular Properties

Compound Name8-(3,5-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
PubChem CID11406285
Molecular FormulaC16H13Cl2N5S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name8-(3,5-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIInChI=1S/C16H13Cl2N5S/c1-2-3-4-5-23-15-13(14(19)20-9-21-15)22-16(23)24-12-7-10(17)6-11(18)8-12/h1,6-9H,3-5H2,(H2,19,20,21)
InChIKeyCTWGQTGRSYPVSO-UHFFFAOYSA-N
XLogP4.28
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 54.28
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The IUPAC name of 8-(3,5-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine (CID 11406285) is 8-(3,5-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine.
What is the SMILES notation for 8-(3,5-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The canonical SMILES for 8-(3,5-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine is C#CCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21.
What is the InChIKey of 8-(3,5-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The InChIKey is CTWGQTGRSYPVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5S/c1-2-3-4-5-23-15-13(14(19)20-9-21-15)22-16(23)24-12-7-10(17)6-11(18)8-12/h1,6-9H,3-5H2,(H2,19,20,21).
What are the key properties of 8-(3,5-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
8-(3,5-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine has a molecular weight of 378.29 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine is sourced from PubChem (CID 11406285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).