8-[(2-bromo-5-methoxyphenyl)methyl]-9-(4-methylpent-3-enyl)purin-6-amine

C19H22BrN5O — CID 67229792

IUPAC8-[(2-bromo-5-methoxyphenyl)methyl]-9-(4-methylpent-3-enyl)purin-6-amine
SMILESCOc1ccc(Br)c(Cc2nc3c(N)ncnc3n2CCC=C(C)C)c1
InChIInChI=1S/C19H22BrN5O/c1-12(2)5-4-8-25-16(24-17-18(21)22-11-23-19(17)25)10-13-9-14(26-3)6-7-15(13)20/h5-7,9,11H,4,8,10H2,1-3H3,(H2,21,22,23)
InChIKeyNHETUBBVFYTTJN-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.13
Rot. Bonds6

About 8-[(2-bromo-5-methoxyphenyl)methyl]-9-(4-methylpent-3-enyl)purin-6-amine

8-[(2-bromo-5-methoxyphenyl)methyl]-9-(4-methylpent-3-enyl)purin-6-amine (PubChem CID 67229792) has the molecular formula C19H22BrN5O and a molecular weight of 416.32 g/mol. Its IUPAC name is 8-[(2-bromo-5-methoxyphenyl)methyl]-9-(4-methylpent-3-enyl)purin-6-amine.

Molecular Properties

Compound Name8-[(2-bromo-5-methoxyphenyl)methyl]-9-(4-methylpent-3-enyl)purin-6-amine
PubChem CID67229792
Molecular FormulaC19H22BrN5O
Molecular Weight416.32 g/mol
Exact Mass415.10
IUPAC Name8-[(2-bromo-5-methoxyphenyl)methyl]-9-(4-methylpent-3-enyl)purin-6-amine
SMILESCOc1ccc(Br)c(Cc2nc3c(N)ncnc3n2CCC=C(C)C)c1
InChIInChI=1S/C19H22BrN5O/c1-12(2)5-4-8-25-16(24-17-18(21)22-11-23-19(17)25)10-13-9-14(26-3)6-7-15(13)20/h5-7,9,11H,4,8,10H2,1-3H3,(H2,21,22,23)
InChIKeyNHETUBBVFYTTJN-UHFFFAOYSA-N
XLogP4.13
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-bromo-5-methoxyphenyl)methyl]-9-(4-methylpent-3-enyl)purin-6-amine?
The IUPAC name of 8-[(2-bromo-5-methoxyphenyl)methyl]-9-(4-methylpent-3-enyl)purin-6-amine (CID 67229792) is 8-[(2-bromo-5-methoxyphenyl)methyl]-9-(4-methylpent-3-enyl)purin-6-amine.
What is the SMILES notation for 8-[(2-bromo-5-methoxyphenyl)methyl]-9-(4-methylpent-3-enyl)purin-6-amine?
The canonical SMILES for 8-[(2-bromo-5-methoxyphenyl)methyl]-9-(4-methylpent-3-enyl)purin-6-amine is COc1ccc(Br)c(Cc2nc3c(N)ncnc3n2CCC=C(C)C)c1.
What is the InChIKey of 8-[(2-bromo-5-methoxyphenyl)methyl]-9-(4-methylpent-3-enyl)purin-6-amine?
The InChIKey is NHETUBBVFYTTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O/c1-12(2)5-4-8-25-16(24-17-18(21)22-11-23-19(17)25)10-13-9-14(26-3)6-7-15(13)20/h5-7,9,11H,4,8,10H2,1-3H3,(H2,21,22,23).
What are the key properties of 8-[(2-bromo-5-methoxyphenyl)methyl]-9-(4-methylpent-3-enyl)purin-6-amine?
8-[(2-bromo-5-methoxyphenyl)methyl]-9-(4-methylpent-3-enyl)purin-6-amine has a molecular weight of 416.32 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-bromo-5-methoxyphenyl)methyl]-9-(4-methylpent-3-enyl)purin-6-amine is sourced from PubChem (CID 67229792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).