methyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate

C20H18N6O2 — CID 44570257

IUPACmethyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3c(Nc4cccc(N)c4)ncnc32)cc1
InChIInChI=1S/C20H18N6O2/c1-28-20(27)14-7-5-13(6-8-14)10-26-12-24-17-18(22-11-23-19(17)26)25-16-4-2-3-15(21)9-16/h2-9,11-12H,10,21H2,1H3,(H,22,23,25)
InChIKeyNJGWYVGFHQXJEC-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.99
Rot. Bonds5

About methyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate

methyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate (PubChem CID 44570257) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is methyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate
PubChem CID44570257
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Namemethyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3c(Nc4cccc(N)c4)ncnc32)cc1
InChIInChI=1S/C20H18N6O2/c1-28-20(27)14-7-5-13(6-8-14)10-26-12-24-17-18(22-11-23-19(17)26)25-16-4-2-3-15(21)9-16/h2-9,11-12H,10,21H2,1H3,(H,22,23,25)
InChIKeyNJGWYVGFHQXJEC-UHFFFAOYSA-N
XLogP2.99
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Methyl 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]-benzoate
CID 10133915
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4''-(4-Amino-2-butyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 11741660
2-Amino-9-(4-benzoyloxy-3-hydroxymethylbut-1-yl)purine
CID 13883194
Methyl 4-[[3-[[1-(2-dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoate
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4-[(2-Chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid
CID 16746121
2-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
CID 19008869
3-[4-[[[2-[(4-Aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid
CID 21362586
4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate (CID 44570257) is methyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cnc3c(Nc4cccc(N)c4)ncnc32)cc1.
What is the InChIKey of methyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate?
The InChIKey is NJGWYVGFHQXJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-28-20(27)14-7-5-13(6-8-14)10-26-12-24-17-18(22-11-23-19(17)26)25-16-4-2-3-15(21)9-16/h2-9,11-12H,10,21H2,1H3,(H,22,23,25).
What are the key properties of methyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate?
methyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate has a molecular weight of 374.40 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate is sourced from PubChem (CID 44570257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).