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

C16H13Cl2N5S — CID 11349446

IUPAC8-(2,4-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIInChI=1S/C16H13Cl2N5S/c1-2-3-4-7-23-15-13(14(19)20-9-21-15)22-16(23)24-12-6-5-10(17)8-11(12)18/h1,5-6,8-9H,3-4,7H2,(H2,19,20,21)
InChIKeyKNFKPQJGTFXNMB-UHFFFAOYSA-N
MW378.29 g/mol
LogP4.28
Rot. Bonds5

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

8-(2,4-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine (PubChem CID 11349446) has the molecular formula C16H13Cl2N5S and a molecular weight of 378.29 g/mol. Its IUPAC name is 8-(2,4-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine.

Molecular Properties

Compound Name8-(2,4-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
PubChem CID11349446
Molecular FormulaC16H13Cl2N5S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name8-(2,4-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIInChI=1S/C16H13Cl2N5S/c1-2-3-4-7-23-15-13(14(19)20-9-21-15)22-16(23)24-12-6-5-10(17)8-11(12)18/h1,5-6,8-9H,3-4,7H2,(H2,19,20,21)
InChIKeyKNFKPQJGTFXNMB-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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Related Compounds

8-((3,5-dichlorophenyl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine
CID 71660551
8-(2-Chloro-phenylsulfanyl)-9-pent-4-ynyl-9H-purin-6-ylamine
CID 11198704
9-(Pent-4-yn-1-yl)-8-((2,4,5-trichlorophenyl)thio)-9H-purin-6-amine
CID 11223683
8-((2,5-Dichlorophenyl)thio)-9-(pent-4-yn-1-yl)-9H-purin-6-amine
CID 11326407
8-((3,5-Dichlorophenyl)thio)-9-(pent-4-yn-1-yl)-9H-purin-6-amine
CID 11406285
9-But-3-ynyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine
CID 117889766
9-Pent-4-ynyl-8-(2,3,4-trichlorophenyl)sulfanylpurin-6-amine
CID 117890111
8-(3,5-Dichlorophenyl)sulfanyl-9-(4,4,4-trifluorobutyl)purin-6-amine
CID 117890146
8-(3,5-Dichlorophenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine
CID 117890195
8-(2,4-Dichlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 117890216
8-(3,5-Dichlorophenyl)sulfanyl-9-hex-5-ynylpurin-6-amine
CID 117890268
8-(4-Bromo-2-chlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
CID 117890351

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The IUPAC name of 8-(2,4-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine (CID 11349446) is 8-(2,4-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine.
What is the SMILES notation for 8-(2,4-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The canonical SMILES for 8-(2,4-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine is C#CCCCn1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21.
What is the InChIKey of 8-(2,4-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The InChIKey is KNFKPQJGTFXNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5S/c1-2-3-4-7-23-15-13(14(19)20-9-21-15)22-16(23)24-12-6-5-10(17)8-11(12)18/h1,5-6,8-9H,3-4,7H2,(H2,19,20,21).
What are the key properties of 8-(2,4-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
8-(2,4-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-(2,4-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine is sourced from PubChem (CID 11349446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).