8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine

C18H14Cl2N6S — CID 136967449

IUPAC8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCc2ccccn2)c2nc(Sc3ccc(Cl)cc3Cl)[nH]c12
InChIInChI=1S/C18H14Cl2N6S/c19-11-4-5-14(13(20)9-11)27-18-24-15-16(21)23-10-26(17(15)25-18)8-6-12-3-1-2-7-22-12/h1-5,7,9-10,21H,6,8H2,(H,24,25)/b21-16-
InChIKeyGGMZCXWSSCSCEG-PGMHBOJBSA-N
MW417.33 g/mol
LogP4.33
Rot. Bonds5

About 8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine

8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine (PubChem CID 136967449) has the molecular formula C18H14Cl2N6S and a molecular weight of 417.33 g/mol. Its IUPAC name is 8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine.

Molecular Properties

Compound Name8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine
PubChem CID136967449
Molecular FormulaC18H14Cl2N6S
Molecular Weight417.33 g/mol
Exact Mass416.04
IUPAC Name8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCc2ccccn2)c2nc(Sc3ccc(Cl)cc3Cl)[nH]c12
InChIInChI=1S/C18H14Cl2N6S/c19-11-4-5-14(13(20)9-11)27-18-24-15-16(21)23-10-26(17(15)25-18)8-6-12-3-1-2-7-22-12/h1-5,7,9-10,21H,6,8H2,(H,24,25)/b21-16-
InChIKeyGGMZCXWSSCSCEG-PGMHBOJBSA-N
XLogP4.33
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine
CID 161154046
[4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite
CID 136613786
6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide
CID 137072306
9-[2-(2,3-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-[2-(2,3-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 161386728
6-chloro-1-(2-pyridin-2-ylethyl)indole
CID 116620589
6-(3-bromopyrazol-1-yl)-2-chloro-9-(2-pyridin-2-ylethyl)purine
CID 175967483
bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
CID 158362655
5,7-dichloro-8-hydroxy-3-(2-pyridin-2-ylethyl)quinazolin-4-one
CID 11580840
9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine
CID 161425676
2,4-dichloro-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]benzamide
CID 49497172
1-(2-pyridin-2-ylethyl)pyrimidin-2-one
CID 116618349
CID 136613771
CID 136613771

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine?
The IUPAC name of 8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine (CID 136967449) is 8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine.
What is the SMILES notation for 8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine?
The canonical SMILES for 8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine is [H]/N=c1\ncn(CCc2ccccn2)c2nc(Sc3ccc(Cl)cc3Cl)[nH]c12.
What is the InChIKey of 8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine?
The InChIKey is GGMZCXWSSCSCEG-PGMHBOJBSA-N. The full InChI is InChI=1S/C18H14Cl2N6S/c19-11-4-5-14(13(20)9-11)27-18-24-15-16(21)23-10-26(17(15)25-18)8-6-12-3-1-2-7-22-12/h1-5,7,9-10,21H,6,8H2,(H,24,25)/b21-16-.
What are the key properties of 8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine?
8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine has a molecular weight of 417.33 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine is sourced from PubChem (CID 136967449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).