9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine

C21H23N7O2 — CID 118421017

IUPAC9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine
SMILESCOCCOc1ccc(Nc2nc(N)c3ncn(Cc4cccc(N)c4)c3n2)cc1
InChIInChI=1S/C21H23N7O2/c1-29-9-10-30-17-7-5-16(6-8-17)25-21-26-19(23)18-20(27-21)28(13-24-18)12-14-3-2-4-15(22)11-14/h2-8,11,13H,9-10,12,22H2,1H3,(H3,23,25,26,27)
InChIKeyJMJYEOGRFAQOHG-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.81
Rot. Bonds8

About 9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine

9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine (PubChem CID 118421017) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine.

Molecular Properties

Compound Name9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine
PubChem CID118421017
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine
SMILESCOCCOc1ccc(Nc2nc(N)c3ncn(Cc4cccc(N)c4)c3n2)cc1
InChIInChI=1S/C21H23N7O2/c1-29-9-10-30-17-7-5-16(6-8-17)25-21-26-19(23)18-20(27-21)28(13-24-18)12-14-3-2-4-15(22)11-14/h2-8,11,13H,9-10,12,22H2,1H3,(H3,23,25,26,27)
InChIKeyJMJYEOGRFAQOHG-UHFFFAOYSA-N
XLogP2.81
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-2-N-phenylpurine-2,6-diamine
CID 18332798
2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117091514
(3S)-3-[6-amino-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carbonitrile
CID 118420552
3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate
CID 162189077
methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate
CID 160871672
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate
CID 46196696
9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine
CID 154781600
9-benzyl-2-N-propylpurine-2,6-diamine
CID 18332707
9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine
CID 18474767
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate
CID 159745732
9-benzyl-2-N-butan-2-ylpurine-2,6-diamine
CID 18332812
[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 68840552

Frequently Asked Questions

What is the IUPAC name of 9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine?
The IUPAC name of 9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine (CID 118421017) is 9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine.
What is the SMILES notation for 9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine?
The canonical SMILES for 9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine is COCCOc1ccc(Nc2nc(N)c3ncn(Cc4cccc(N)c4)c3n2)cc1.
What is the InChIKey of 9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine?
The InChIKey is JMJYEOGRFAQOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-29-9-10-30-17-7-5-16(6-8-17)25-21-26-19(23)18-20(27-21)28(13-24-18)12-14-3-2-4-15(22)11-14/h2-8,11,13H,9-10,12,22H2,1H3,(H3,23,25,26,27).
What are the key properties of 9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine?
9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine has a molecular weight of 405.46 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine is sourced from PubChem (CID 118421017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).