N-(4-bromo-3-methylphenyl)-9-(2-methoxyethyl)purin-6-amine

C15H16BrN5O — CID 155799369

IUPACN-(4-bromo-3-methylphenyl)-9-(2-methoxyethyl)purin-6-amine
SMILESCOCCn1cnc2c(Nc3ccc(Br)c(C)c3)ncnc21
InChIInChI=1S/C15H16BrN5O/c1-10-7-11(3-4-12(10)16)20-14-13-15(18-8-17-14)21(9-19-13)5-6-22-2/h3-4,7-9H,5-6H2,1-2H3,(H,17,18,20)
InChIKeyKIAXQWOBJXCFDR-UHFFFAOYSA-N
MW362.23 g/mol
LogP3.29
Rot. Bonds5

About N-(4-bromo-3-methylphenyl)-9-(2-methoxyethyl)purin-6-amine

N-(4-bromo-3-methylphenyl)-9-(2-methoxyethyl)purin-6-amine (PubChem CID 155799369) has the molecular formula C15H16BrN5O and a molecular weight of 362.23 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-9-(2-methoxyethyl)purin-6-amine.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-9-(2-methoxyethyl)purin-6-amine
PubChem CID155799369
Molecular FormulaC15H16BrN5O
Molecular Weight362.23 g/mol
Exact Mass361.05
IUPAC NameN-(4-bromo-3-methylphenyl)-9-(2-methoxyethyl)purin-6-amine
SMILESCOCCn1cnc2c(Nc3ccc(Br)c(C)c3)ncnc21
InChIInChI=1S/C15H16BrN5O/c1-10-7-11(3-4-12(10)16)20-14-13-15(18-8-17-14)21(9-19-13)5-6-22-2/h3-4,7-9H,5-6H2,1-2H3,(H,17,18,20)
InChIKeyKIAXQWOBJXCFDR-UHFFFAOYSA-N
XLogP3.29
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-9-(2-methoxyethyl)purin-6-amine?
The IUPAC name of N-(4-bromo-3-methylphenyl)-9-(2-methoxyethyl)purin-6-amine (CID 155799369) is N-(4-bromo-3-methylphenyl)-9-(2-methoxyethyl)purin-6-amine.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-9-(2-methoxyethyl)purin-6-amine?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-9-(2-methoxyethyl)purin-6-amine is COCCn1cnc2c(Nc3ccc(Br)c(C)c3)ncnc21.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-9-(2-methoxyethyl)purin-6-amine?
The InChIKey is KIAXQWOBJXCFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O/c1-10-7-11(3-4-12(10)16)20-14-13-15(18-8-17-14)21(9-19-13)5-6-22-2/h3-4,7-9H,5-6H2,1-2H3,(H,17,18,20).
What are the key properties of N-(4-bromo-3-methylphenyl)-9-(2-methoxyethyl)purin-6-amine?
N-(4-bromo-3-methylphenyl)-9-(2-methoxyethyl)purin-6-amine has a molecular weight of 362.23 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-9-(2-methoxyethyl)purin-6-amine is sourced from PubChem (CID 155799369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).