8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine

C18H21N5OS — CID 166912378

IUPAC8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine
SMILESC=C(C)CCCn1c(Sc2ccc(OC)cc2)nc2c(N)ncnc21
InChIInChI=1S/C18H21N5OS/c1-12(2)5-4-10-23-17-15(16(19)20-11-21-17)22-18(23)25-14-8-6-13(24-3)7-9-14/h6-9,11H,1,4-5,10H2,2-3H3,(H2,19,20,21)
InChIKeyIRACXNNDDLRDDK-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.92
Rot. Bonds7

About 8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine

8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine (PubChem CID 166912378) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine.

Molecular Properties

Compound Name8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine
PubChem CID166912378
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine
SMILESC=C(C)CCCn1c(Sc2ccc(OC)cc2)nc2c(N)ncnc21
InChIInChI=1S/C18H21N5OS/c1-12(2)5-4-10-23-17-15(16(19)20-11-21-17)22-18(23)25-14-8-6-13(24-3)7-9-14/h6-9,11H,1,4-5,10H2,2-3H3,(H2,19,20,21)
InChIKeyIRACXNNDDLRDDK-UHFFFAOYSA-N
XLogP3.92
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate
CID 11302324
9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
CID 16737864
6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide
CID 145477727
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine
CID 16737867
8-(3-bromo-2,5-dimethoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine
CID 16735065
N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide
CID 122667828
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine
CID 16738429
1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 68675027
[6-amino-9-(5-methylhex-5-enyl)purin-8-yl] N-(5-fluorosulfanyl-4-methyl-3-pyridinyl)ethanimidothioate
CID 143496291
N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide
CID 16737712
9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine
CID 174590375
2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate
CID 87785193

Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine?
The IUPAC name of 8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine (CID 166912378) is 8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine.
What is the SMILES notation for 8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine?
The canonical SMILES for 8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine is C=C(C)CCCn1c(Sc2ccc(OC)cc2)nc2c(N)ncnc21.
What is the InChIKey of 8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine?
The InChIKey is IRACXNNDDLRDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-12(2)5-4-10-23-17-15(16(19)20-11-21-17)22-18(23)25-14-8-6-13(24-3)7-9-14/h6-9,11H,1,4-5,10H2,2-3H3,(H2,19,20,21).
What are the key properties of 8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine?
8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine has a molecular weight of 355.47 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine is sourced from PubChem (CID 166912378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).