6-bromo-9-[(3,4,5-trimethoxy-2-methylphenyl)methyl]purin-2-amine;ethane

C18H24BrN5O3 — CID 143021258

IUPAC6-bromo-9-[(3,4,5-trimethoxy-2-methylphenyl)methyl]purin-2-amine;ethane
SMILESCC.COc1cc(Cn2cnc3c(Br)nc(N)nc32)c(C)c(OC)c1OC
InChIInChI=1S/C16H18BrN5O3.C2H6/c1-8-9(5-10(23-2)13(25-4)12(8)24-3)6-22-7-19-11-14(17)20-16(18)21-15(11)22;1-2/h5,7H,6H2,1-4H3,(H2,18,20,21);1-2H3
InChIKeyQYLLBZQLIJAERC-UHFFFAOYSA-N
MW438.33 g/mol
LogP3.58
Rot. Bonds5

About 6-bromo-9-[(3,4,5-trimethoxy-2-methylphenyl)methyl]purin-2-amine;ethane

6-bromo-9-[(3,4,5-trimethoxy-2-methylphenyl)methyl]purin-2-amine;ethane (PubChem CID 143021258) has the molecular formula C18H24BrN5O3 and a molecular weight of 438.33 g/mol. Its IUPAC name is 6-bromo-9-[(3,4,5-trimethoxy-2-methylphenyl)methyl]purin-2-amine;ethane.

Molecular Properties

Compound Name6-bromo-9-[(3,4,5-trimethoxy-2-methylphenyl)methyl]purin-2-amine;ethane
PubChem CID143021258
Molecular FormulaC18H24BrN5O3
Molecular Weight438.33 g/mol
Exact Mass437.11
IUPAC Name6-bromo-9-[(3,4,5-trimethoxy-2-methylphenyl)methyl]purin-2-amine;ethane
SMILESCC.COc1cc(Cn2cnc3c(Br)nc(N)nc32)c(C)c(OC)c1OC
InChIInChI=1S/C16H18BrN5O3.C2H6/c1-8-9(5-10(23-2)13(25-4)12(8)24-3)6-22-7-19-11-14(17)20-16(18)21-15(11)22;1-2/h5,7H,6H2,1-4H3,(H2,18,20,21);1-2H3
InChIKeyQYLLBZQLIJAERC-UHFFFAOYSA-N
XLogP3.58
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-bromo-9-[(3,4,5-trimethoxy-2-methylphenyl)methyl]purin-2-amine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-2-amine;methanol
CID 143429711
6-chloro-9-[(3,5-dimethoxy-2,4-dimethylphenyl)methyl]purin-2-amine;ethane
CID 143429731
6-chloro-9-[(3,5-dimethoxy-2,4-dimethylphenyl)methyl]purin-2-amine
CID 143429732
6-bromo-9-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]purin-2-amine
CID 89338096
6-bromo-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-2-amine;ethane
CID 143429632
9-[(4-amino-3,5-dimethyl-2-pyridinyl)methyl]-6-bromopurin-2-amine
CID 163877048
7-bromo-3-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
CID 89371709
(2-amino-6-bromopurin-9-yl)-(5-methoxy-3,4-dimethyl-2-pyridinyl)methanone
CID 141225953
(3,4,5-trimethoxy-2-methylphenyl)methanamine
CID 174928616
7-bromo-3-[(3,4,5-trimethoxy-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
CID 89371713
6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine
CID 58742158
2-[(2-amino-6-bromopurin-9-yl)methoxy]ethyl-dimethylsulfanium
CID 149091629

Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-[(3,4,5-trimethoxy-2-methylphenyl)methyl]purin-2-amine;ethane?
The IUPAC name of 6-bromo-9-[(3,4,5-trimethoxy-2-methylphenyl)methyl]purin-2-amine;ethane (CID 143021258) is 6-bromo-9-[(3,4,5-trimethoxy-2-methylphenyl)methyl]purin-2-amine;ethane.
What is the SMILES notation for 6-bromo-9-[(3,4,5-trimethoxy-2-methylphenyl)methyl]purin-2-amine;ethane?
The canonical SMILES for 6-bromo-9-[(3,4,5-trimethoxy-2-methylphenyl)methyl]purin-2-amine;ethane is CC.COc1cc(Cn2cnc3c(Br)nc(N)nc32)c(C)c(OC)c1OC.
What is the InChIKey of 6-bromo-9-[(3,4,5-trimethoxy-2-methylphenyl)methyl]purin-2-amine;ethane?
The InChIKey is QYLLBZQLIJAERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O3.C2H6/c1-8-9(5-10(23-2)13(25-4)12(8)24-3)6-22-7-19-11-14(17)20-16(18)21-15(11)22;1-2/h5,7H,6H2,1-4H3,(H2,18,20,21);1-2H3.
What are the key properties of 6-bromo-9-[(3,4,5-trimethoxy-2-methylphenyl)methyl]purin-2-amine;ethane?
6-bromo-9-[(3,4,5-trimethoxy-2-methylphenyl)methyl]purin-2-amine;ethane has a molecular weight of 438.33 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-[(3,4,5-trimethoxy-2-methylphenyl)methyl]purin-2-amine;ethane is sourced from PubChem (CID 143021258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).