6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide

C17H18Cl2N6OS — CID 137072306

IUPAC6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide
SMILES[H]/N=c1\ncn(CCCCCC(N)=O)c2nc(Sc3cc(Cl)cc(Cl)c3)[nH]c12
InChIInChI=1S/C17H18Cl2N6OS/c18-10-6-11(19)8-12(7-10)27-17-23-14-15(21)22-9-25(16(14)24-17)5-3-1-2-4-13(20)26/h6-9,21H,1-5H2,(H2,20,26)(H,23,24)/b21-15-
InChIKeySJWRHKHLXKVXOF-QNGOZBTKSA-N
MW425.35 g/mol
LogP3.74
Rot. Bonds8

About 6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide

6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide (PubChem CID 137072306) has the molecular formula C17H18Cl2N6OS and a molecular weight of 425.35 g/mol. Its IUPAC name is 6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide.

Molecular Properties

Compound Name6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide
PubChem CID137072306
Molecular FormulaC17H18Cl2N6OS
Molecular Weight425.35 g/mol
Exact Mass424.06
IUPAC Name6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide
SMILES[H]/N=c1\ncn(CCCCCC(N)=O)c2nc(Sc3cc(Cl)cc(Cl)c3)[nH]c12
InChIInChI=1S/C17H18Cl2N6OS/c18-10-6-11(19)8-12(7-10)27-17-23-14-15(21)22-9-25(16(14)24-17)5-3-1-2-4-13(20)26/h6-9,21H,1-5H2,(H2,20,26)(H,23,24)/b21-15-
InChIKeySJWRHKHLXKVXOF-QNGOZBTKSA-N
XLogP3.74
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine
CID 136967455
8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine
CID 136967449
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
3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 135906921
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
bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);bis(8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine);8-(3-but-1-ynyl-5-chlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 158812624
8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-pyrrol-1-ylethyl)-7H-purin-6-imine
CID 135906955
3-methyl-8-methylsulfanyl-7H-purin-6-imine
CID 171979156
3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine
CID 135475135
CID 136613771
CID 136613771
4-(3-ethyl-6-imino-7H-purin-8-yl)butanoic acid
CID 135410236

Frequently Asked Questions

What is the IUPAC name of 6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide?
The IUPAC name of 6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide (CID 137072306) is 6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide.
What is the SMILES notation for 6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide?
The canonical SMILES for 6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide is [H]/N=c1\ncn(CCCCCC(N)=O)c2nc(Sc3cc(Cl)cc(Cl)c3)[nH]c12.
What is the InChIKey of 6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide?
The InChIKey is SJWRHKHLXKVXOF-QNGOZBTKSA-N. The full InChI is InChI=1S/C17H18Cl2N6OS/c18-10-6-11(19)8-12(7-10)27-17-23-14-15(21)22-9-25(16(14)24-17)5-3-1-2-4-13(20)26/h6-9,21H,1-5H2,(H2,20,26)(H,23,24)/b21-15-.
What are the key properties of 6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide?
6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide has a molecular weight of 425.35 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide is sourced from PubChem (CID 137072306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).