6-(2-chlorophenyl)sulfanyl-N-ethyl-7H-purin-2-amine

C13H12ClN5S — CID 114788260

IUPAC6-(2-chlorophenyl)sulfanyl-N-ethyl-7H-purin-2-amine
SMILESCCNc1nc(Sc2ccccc2Cl)c2[nH]cnc2n1
InChIInChI=1S/C13H12ClN5S/c1-2-15-13-18-11-10(16-7-17-11)12(19-13)20-9-6-4-3-5-8(9)14/h3-7H,2H2,1H3,(H2,15,16,17,18,19)
InChIKeyODDADFQBINXDDX-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.59
Rot. Bonds4

About 6-(2-chlorophenyl)sulfanyl-N-ethyl-7H-purin-2-amine

6-(2-chlorophenyl)sulfanyl-N-ethyl-7H-purin-2-amine (PubChem CID 114788260) has the molecular formula C13H12ClN5S and a molecular weight of 305.79 g/mol. Its IUPAC name is 6-(2-chlorophenyl)sulfanyl-N-ethyl-7H-purin-2-amine.

Molecular Properties

Compound Name6-(2-chlorophenyl)sulfanyl-N-ethyl-7H-purin-2-amine
PubChem CID114788260
Molecular FormulaC13H12ClN5S
Molecular Weight305.79 g/mol
Exact Mass305.05
IUPAC Name6-(2-chlorophenyl)sulfanyl-N-ethyl-7H-purin-2-amine
SMILESCCNc1nc(Sc2ccccc2Cl)c2[nH]cnc2n1
InChIInChI=1S/C13H12ClN5S/c1-2-15-13-18-11-10(16-7-17-11)12(19-13)20-9-6-4-3-5-8(9)14/h3-7H,2H2,1H3,(H2,15,16,17,18,19)
InChIKeyODDADFQBINXDDX-UHFFFAOYSA-N
XLogP3.59
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-6-(2-methoxyethylsulfanyl)-7H-purin-2-amine
CID 114788267
2-N-ethyl-6-N-(4-methylphenyl)-7H-purine-2,6-diamine
CID 114783532
6-N-[(4-chlorophenyl)methyl]-2-N-ethyl-7H-purine-2,6-diamine
CID 114783629
6-N-cyclopropyl-2-N-ethyl-6-N-methyl-7H-purine-2,6-diamine
CID 114783774
6-N-(2-chloro-4-fluorophenyl)-2-N-ethyl-7H-purine-2,6-diamine
CID 114783285
2-N-ethyl-6-N-(2-ethylbutyl)-7H-purine-2,6-diamine
CID 114786528
6-N,6-N-dibutyl-2-N-ethyl-7H-purine-2,6-diamine
CID 114783314
2-N-ethyl-6-N-(4-fluorophenyl)-7H-purine-2,6-diamine
CID 114783490
2-[[2-(ethylamino)-7H-purin-6-yl]amino]-3-methylbutan-1-ol
CID 114785590
2-N-ethyl-6-N-(2-methyl-3-methylsulfanylpropyl)-7H-purine-2,6-diamine
CID 114785289
(2S)-2-[[2-(ethylamino)-7H-purin-6-yl]amino]-3-methylbutan-1-ol
CID 114986392
6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyl-7H-purin-2-amine
CID 114788474

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)sulfanyl-N-ethyl-7H-purin-2-amine?
The IUPAC name of 6-(2-chlorophenyl)sulfanyl-N-ethyl-7H-purin-2-amine (CID 114788260) is 6-(2-chlorophenyl)sulfanyl-N-ethyl-7H-purin-2-amine.
What is the SMILES notation for 6-(2-chlorophenyl)sulfanyl-N-ethyl-7H-purin-2-amine?
The canonical SMILES for 6-(2-chlorophenyl)sulfanyl-N-ethyl-7H-purin-2-amine is CCNc1nc(Sc2ccccc2Cl)c2[nH]cnc2n1.
What is the InChIKey of 6-(2-chlorophenyl)sulfanyl-N-ethyl-7H-purin-2-amine?
The InChIKey is ODDADFQBINXDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5S/c1-2-15-13-18-11-10(16-7-17-11)12(19-13)20-9-6-4-3-5-8(9)14/h3-7H,2H2,1H3,(H2,15,16,17,18,19).
What are the key properties of 6-(2-chlorophenyl)sulfanyl-N-ethyl-7H-purin-2-amine?
6-(2-chlorophenyl)sulfanyl-N-ethyl-7H-purin-2-amine has a molecular weight of 305.79 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)sulfanyl-N-ethyl-7H-purin-2-amine is sourced from PubChem (CID 114788260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).