benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate

C37H33N7O5 — CID 18916693

IUPACbenzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate
SMILES[H]/N=C(\N)c1ccc(C(=O)OCc2ccccc2)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c3nc(C)n(Cc4ccccc4)c3n2)c1
InChIInChI=1S/C37H33N7O5/c1-23-40-31-33(44(23)21-24-11-6-4-7-12-24)41-37(42-34(31)48-28-16-10-15-27(19-28)35(45)43(2)3)49-30-20-26(32(38)39)17-18-29(30)36(46)47-22-25-13-8-5-9-14-25/h4-20H,21-22H2,1-3H3,(H3,38,39)
InChIKeyJYGCYDLBLSFZSS-UHFFFAOYSA-N
MW655.72 g/mol
LogP6.11
Rot. Bonds11

About benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate

benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate (PubChem CID 18916693) has the molecular formula C37H33N7O5 and a molecular weight of 655.72 g/mol. Its IUPAC name is benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate.

Molecular Properties

Compound Namebenzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate
PubChem CID18916693
Molecular FormulaC37H33N7O5
Molecular Weight655.72 g/mol
Exact Mass655.25
IUPAC Namebenzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate
SMILES[H]/N=C(\N)c1ccc(C(=O)OCc2ccccc2)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c3nc(C)n(Cc4ccccc4)c3n2)c1
InChIInChI=1S/C37H33N7O5/c1-23-40-31-33(44(23)21-24-11-6-4-7-12-24)41-37(42-34(31)48-28-16-10-15-27(19-28)35(45)43(2)3)49-30-20-26(32(38)39)17-18-29(30)36(46)47-22-25-13-8-5-9-14-25/h4-20H,21-22H2,1-3H3,(H3,38,39)
InChIKeyJYGCYDLBLSFZSS-UHFFFAOYSA-N
XLogP6.11
TPSA158.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.72
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid
CID 18916651
butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate
CID 70098273
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
4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid
CID 18916742
ethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate
CID 18916638
4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide
CID 18917022
tert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate
CID 18916791
3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
CID 18916966
3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide
CID 135430987
3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 10623670
3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
CID 18916768
2-[3-[2-(2-amino-5-cyanophenoxy)-9-benzyl-8-methylpurin-6-yl]oxyphenyl]guanidine
CID 142643041

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate?
The IUPAC name of benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate (CID 18916693) is benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate.
What is the SMILES notation for benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate?
The canonical SMILES for benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate is [H]/N=C(\N)c1ccc(C(=O)OCc2ccccc2)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c3nc(C)n(Cc4ccccc4)c3n2)c1.
What is the InChIKey of benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate?
The InChIKey is JYGCYDLBLSFZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N7O5/c1-23-40-31-33(44(23)21-24-11-6-4-7-12-24)41-37(42-34(31)48-28-16-10-15-27(19-28)35(45)43(2)3)49-30-20-26(32(38)39)17-18-29(30)36(46)47-22-25-13-8-5-9-14-25/h4-20H,21-22H2,1-3H3,(H3,38,39).
What are the key properties of benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate?
benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate has a molecular weight of 655.72 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate is sourced from PubChem (CID 18916693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).