8-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethylpurine-2,6-diamine

C17H21BrN6O2 — CID 10216505

IUPAC8-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethylpurine-2,6-diamine
SMILESCCn1c(Br)nc2c(N)nc(NCCc3ccc(OC)c(OC)c3)nc21
InChIInChI=1S/C17H21BrN6O2/c1-4-24-15-13(21-16(24)18)14(19)22-17(23-15)20-8-7-10-5-6-11(25-2)12(9-10)26-3/h5-6,9H,4,7-8H2,1-3H3,(H3,19,20,22,23)
InChIKeyTUNGKLAAPDNREV-UHFFFAOYSA-N
MW421.30 g/mol
LogP2.86
Rot. Bonds7

About 8-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethylpurine-2,6-diamine

8-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethylpurine-2,6-diamine (PubChem CID 10216505) has the molecular formula C17H21BrN6O2 and a molecular weight of 421.30 g/mol. Its IUPAC name is 8-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethylpurine-2,6-diamine.

Molecular Properties

Compound Name8-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethylpurine-2,6-diamine
PubChem CID10216505
Molecular FormulaC17H21BrN6O2
Molecular Weight421.30 g/mol
Exact Mass420.09
IUPAC Name8-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethylpurine-2,6-diamine
SMILESCCn1c(Br)nc2c(N)nc(NCCc3ccc(OC)c(OC)c3)nc21
InChIInChI=1S/C17H21BrN6O2/c1-4-24-15-13(21-16(24)18)14(19)22-17(23-15)20-8-7-10-5-6-11(25-2)12(9-10)26-3/h5-6,9H,4,7-8H2,1-3H3,(H3,19,20,22,23)
InChIKeyTUNGKLAAPDNREV-UHFFFAOYSA-N
XLogP2.86
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-diamine
CID 69336392
4-[2-[(6-amino-8-bromo-9-ethylpurin-2-yl)amino]ethyl]phenol
CID 10150440
(3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876406
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 2969423
4,6-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,5-triazin-2-amine
CID 46179762
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine
CID 63874532
2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 115978129
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrimidin-2-amine
CID 63208375
2-(3,4-dimethoxyphenyl)ethylhydrazine
CID 18070259
3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylpyrazole-3,4-diamine
CID 103077847
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112922586
6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 177395359

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethylpurine-2,6-diamine?
The IUPAC name of 8-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethylpurine-2,6-diamine (CID 10216505) is 8-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethylpurine-2,6-diamine.
What is the SMILES notation for 8-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethylpurine-2,6-diamine?
The canonical SMILES for 8-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethylpurine-2,6-diamine is CCn1c(Br)nc2c(N)nc(NCCc3ccc(OC)c(OC)c3)nc21.
What is the InChIKey of 8-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethylpurine-2,6-diamine?
The InChIKey is TUNGKLAAPDNREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN6O2/c1-4-24-15-13(21-16(24)18)14(19)22-17(23-15)20-8-7-10-5-6-11(25-2)12(9-10)26-3/h5-6,9H,4,7-8H2,1-3H3,(H3,19,20,22,23).
What are the key properties of 8-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethylpurine-2,6-diamine?
8-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethylpurine-2,6-diamine has a molecular weight of 421.30 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethylpurine-2,6-diamine is sourced from PubChem (CID 10216505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).