8-[(2-bromo-5-methoxyphenyl)methyl]-9-butylpurin-6-amine

C17H20BrN5O — CID 11567291

IUPAC8-[(2-bromo-5-methoxyphenyl)methyl]-9-butylpurin-6-amine
SMILESCCCCn1c(Cc2cc(OC)ccc2Br)nc2c(N)ncnc21
InChIInChI=1S/C17H20BrN5O/c1-3-4-7-23-14(22-15-16(19)20-10-21-17(15)23)9-11-8-12(24-2)5-6-13(11)18/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,19,20,21)
InChIKeyUUKVBKHGDGVWSB-UHFFFAOYSA-N
MW390.29 g/mol
LogP3.57
Rot. Bonds6

About 8-[(2-bromo-5-methoxyphenyl)methyl]-9-butylpurin-6-amine

8-[(2-bromo-5-methoxyphenyl)methyl]-9-butylpurin-6-amine (PubChem CID 11567291) has the molecular formula C17H20BrN5O and a molecular weight of 390.29 g/mol. Its IUPAC name is 8-[(2-bromo-5-methoxyphenyl)methyl]-9-butylpurin-6-amine.

Molecular Properties

Compound Name8-[(2-bromo-5-methoxyphenyl)methyl]-9-butylpurin-6-amine
PubChem CID11567291
Molecular FormulaC17H20BrN5O
Molecular Weight390.29 g/mol
Exact Mass389.09
IUPAC Name8-[(2-bromo-5-methoxyphenyl)methyl]-9-butylpurin-6-amine
SMILESCCCCn1c(Cc2cc(OC)ccc2Br)nc2c(N)ncnc21
InChIInChI=1S/C17H20BrN5O/c1-3-4-7-23-14(22-15-16(19)20-10-21-17(15)23)9-11-8-12(24-2)5-6-13(11)18/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,19,20,21)
InChIKeyUUKVBKHGDGVWSB-UHFFFAOYSA-N
XLogP3.57
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-bromo-5-methoxyphenyl)methyl]-9-butylpurin-6-amine?
The IUPAC name of 8-[(2-bromo-5-methoxyphenyl)methyl]-9-butylpurin-6-amine (CID 11567291) is 8-[(2-bromo-5-methoxyphenyl)methyl]-9-butylpurin-6-amine.
What is the SMILES notation for 8-[(2-bromo-5-methoxyphenyl)methyl]-9-butylpurin-6-amine?
The canonical SMILES for 8-[(2-bromo-5-methoxyphenyl)methyl]-9-butylpurin-6-amine is CCCCn1c(Cc2cc(OC)ccc2Br)nc2c(N)ncnc21.
What is the InChIKey of 8-[(2-bromo-5-methoxyphenyl)methyl]-9-butylpurin-6-amine?
The InChIKey is UUKVBKHGDGVWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O/c1-3-4-7-23-14(22-15-16(19)20-10-21-17(15)23)9-11-8-12(24-2)5-6-13(11)18/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,19,20,21).
What are the key properties of 8-[(2-bromo-5-methoxyphenyl)methyl]-9-butylpurin-6-amine?
8-[(2-bromo-5-methoxyphenyl)methyl]-9-butylpurin-6-amine has a molecular weight of 390.29 g/mol, XLogP of 3.57, 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-butylpurin-6-amine is sourced from PubChem (CID 11567291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).