butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate

C31H31N7O4 — CID 70098273

IUPACbutyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate
SMILES[H]/N=C(\N)c1ccc(Oc2nc(Oc3cccc(C(=O)OCCCC)c3)nc3c2nc(C)n3Cc2ccccc2)cc1N
InChIInChI=1S/C31H31N7O4/c1-3-4-15-40-30(39)21-11-8-12-22(16-21)42-31-36-28-26(35-19(2)38(28)18-20-9-6-5-7-10-20)29(37-31)41-23-13-14-24(27(33)34)25(32)17-23/h5-14,16-17H,3-4,15,18,32H2,1-2H3,(H3,33,34)
InChIKeyWYXYICJTRWTAAM-UHFFFAOYSA-N
MW565.63 g/mol
LogP5.59
Rot. Bonds11

About butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate

butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate (PubChem CID 70098273) has the molecular formula C31H31N7O4 and a molecular weight of 565.63 g/mol. Its IUPAC name is butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate.

Molecular Properties

Compound Namebutyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate
PubChem CID70098273
Molecular FormulaC31H31N7O4
Molecular Weight565.63 g/mol
Exact Mass565.24
IUPAC Namebutyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate
SMILES[H]/N=C(\N)c1ccc(Oc2nc(Oc3cccc(C(=O)OCCCC)c3)nc3c2nc(C)n3Cc2ccccc2)cc1N
InChIInChI=1S/C31H31N7O4/c1-3-4-15-40-30(39)21-11-8-12-22(16-21)42-31-36-28-26(35-19(2)38(28)18-20-9-6-5-7-10-20)29(37-31)41-23-13-14-24(27(33)34)25(32)17-23/h5-14,16-17H,3-4,15,18,32H2,1-2H3,(H3,33,34)
InChIKeyWYXYICJTRWTAAM-UHFFFAOYSA-N
XLogP5.59
TPSA164.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate with MolForge

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Related Compounds

benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate
CID 18916693
tert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate
CID 18916791
4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide
CID 18917022
3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
CID 18916768
2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid
CID 18916651
ethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate
CID 18916638
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide
CID 18916764
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
(111C)butyl benzoate
CID 11994383
[6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate
CID 22928887
butyl 3-carbamoylbenzoate
CID 112725414

Frequently Asked Questions

What is the IUPAC name of butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate?
The IUPAC name of butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate (CID 70098273) is butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate.
What is the SMILES notation for butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate?
The canonical SMILES for butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate is [H]/N=C(\N)c1ccc(Oc2nc(Oc3cccc(C(=O)OCCCC)c3)nc3c2nc(C)n3Cc2ccccc2)cc1N.
What is the InChIKey of butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate?
The InChIKey is WYXYICJTRWTAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O4/c1-3-4-15-40-30(39)21-11-8-12-22(16-21)42-31-36-28-26(35-19(2)38(28)18-20-9-6-5-7-10-20)29(37-31)41-23-13-14-24(27(33)34)25(32)17-23/h5-14,16-17H,3-4,15,18,32H2,1-2H3,(H3,33,34).
What are the key properties of butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate?
butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate has a molecular weight of 565.63 g/mol, XLogP of 5.59, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate is sourced from PubChem (CID 70098273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).