4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid

C23H21N7O5 — CID 18916742

IUPAC4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c3[nH]c(C)nc3n2)c1
InChIInChI=1S/C23H21N7O5/c1-11-26-17-19(27-11)28-23(35-16-10-12(18(24)25)7-8-15(16)22(32)33)29-20(17)34-14-6-4-5-13(9-14)21(31)30(2)3/h4-10H,1-3H3,(H3,24,25)(H,32,33)(H,26,27,28,29)
InChIKeyCCFCMICWRNFIPH-UHFFFAOYSA-N
MW475.47 g/mol
LogP2.93
Rot. Bonds7

About 4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid

4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid (PubChem CID 18916742) has the molecular formula C23H21N7O5 and a molecular weight of 475.47 g/mol. Its IUPAC name is 4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid
PubChem CID18916742
Molecular FormulaC23H21N7O5
Molecular Weight475.47 g/mol
Exact Mass475.16
IUPAC Name4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c3[nH]c(C)nc3n2)c1
InChIInChI=1S/C23H21N7O5/c1-11-26-17-19(27-11)28-23(35-16-10-12(18(24)25)7-8-15(16)22(32)33)29-20(17)34-14-6-4-5-13(9-14)21(31)30(2)3/h4-10H,1-3H3,(H3,24,25)(H,32,33)(H,26,27,28,29)
InChIKeyCCFCMICWRNFIPH-UHFFFAOYSA-N
XLogP2.93
TPSA180.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
CID 18916966
3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
CID 18916768
[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-4-methylphenyl]methylidene]azanium
CID 123304746
[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium
CID 123170962
[amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium
CID 123537459
4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide
CID 18916696
benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate
CID 18916693
3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 10623670
3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide
CID 135430987
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
2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid
CID 18916651
4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid
CID 135960583

Frequently Asked Questions

What is the IUPAC name of 4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid?
The IUPAC name of 4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid (CID 18916742) is 4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid.
What is the SMILES notation for 4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid?
The canonical SMILES for 4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid is [H]/N=C(\N)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c3[nH]c(C)nc3n2)c1.
What is the InChIKey of 4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid?
The InChIKey is CCFCMICWRNFIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O5/c1-11-26-17-19(27-11)28-23(35-16-10-12(18(24)25)7-8-15(16)22(32)33)29-20(17)34-14-6-4-5-13(9-14)21(31)30(2)3/h4-10H,1-3H3,(H3,24,25)(H,32,33)(H,26,27,28,29).
What are the key properties of 4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid?
4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid has a molecular weight of 475.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid is sourced from PubChem (CID 18916742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).