8-(3-bromo-2,5-dimethoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine

C19H22BrN5O2S — CID 16735065

IUPAC8-(3-bromo-2,5-dimethoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine
SMILESCOc1cc(Br)c(OC)c(Sc2nc3c(N)ncnc3n2CCC=C(C)C)c1
InChIInChI=1S/C19H22BrN5O2S/c1-11(2)6-5-7-25-18-15(17(21)22-10-23-18)24-19(25)28-14-9-12(26-3)8-13(20)16(14)27-4/h6,8-10H,5,7H2,1-4H3,(H2,21,22,23)
InChIKeyWQSHKQBHYJTGII-UHFFFAOYSA-N
MW464.39 g/mol
LogP4.70
Rot. Bonds7

About 8-(3-bromo-2,5-dimethoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine

8-(3-bromo-2,5-dimethoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine (PubChem CID 16735065) has the molecular formula C19H22BrN5O2S and a molecular weight of 464.39 g/mol. Its IUPAC name is 8-(3-bromo-2,5-dimethoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine.

Molecular Properties

Compound Name8-(3-bromo-2,5-dimethoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine
PubChem CID16735065
Molecular FormulaC19H22BrN5O2S
Molecular Weight464.39 g/mol
Exact Mass463.07
IUPAC Name8-(3-bromo-2,5-dimethoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine
SMILESCOc1cc(Br)c(OC)c(Sc2nc3c(N)ncnc3n2CCC=C(C)C)c1
InChIInChI=1S/C19H22BrN5O2S/c1-11(2)6-5-7-25-18-15(17(21)22-10-23-18)24-19(25)28-14-9-12(26-3)8-13(20)16(14)27-4/h6,8-10H,5,7H2,1-4H3,(H2,21,22,23)
InChIKeyWQSHKQBHYJTGII-UHFFFAOYSA-N
XLogP4.70
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-2,5-dimethoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine?
The IUPAC name of 8-(3-bromo-2,5-dimethoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine (CID 16735065) is 8-(3-bromo-2,5-dimethoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine.
What is the SMILES notation for 8-(3-bromo-2,5-dimethoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine?
The canonical SMILES for 8-(3-bromo-2,5-dimethoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine is COc1cc(Br)c(OC)c(Sc2nc3c(N)ncnc3n2CCC=C(C)C)c1.
What is the InChIKey of 8-(3-bromo-2,5-dimethoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine?
The InChIKey is WQSHKQBHYJTGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O2S/c1-11(2)6-5-7-25-18-15(17(21)22-10-23-18)24-19(25)28-14-9-12(26-3)8-13(20)16(14)27-4/h6,8-10H,5,7H2,1-4H3,(H2,21,22,23).
What are the key properties of 8-(3-bromo-2,5-dimethoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine?
8-(3-bromo-2,5-dimethoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine has a molecular weight of 464.39 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-2,5-dimethoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine is sourced from PubChem (CID 16735065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).