[amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium

C26H21N6O5+ — CID 123537459

IUPAC[amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium
SMILESCc1nc2nc(Oc3cc(C(N)=[NH2+])ccc3Oc3ccccc3)nc(Oc3cccc(C(=O)O)c3)c2[nH]1
InChIInChI=1S/C26H20N6O5/c1-14-29-21-23(30-14)31-26(32-24(21)36-18-9-5-6-16(12-18)25(33)34)37-20-13-15(22(27)28)10-11-19(20)35-17-7-3-2-4-8-17/h2-13H,1H3,(H3,27,28)(H,33,34)(H,29,30,31,32)/p+1
InChIKeyWFBOFJHETUZZSR-UHFFFAOYSA-O
MW497.49 g/mol
LogP3.20
Rot. Bonds8

About [amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium

[amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium (PubChem CID 123537459) has the molecular formula C26H21N6O5+ and a molecular weight of 497.49 g/mol. Its IUPAC name is [amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium
PubChem CID123537459
Molecular FormulaC26H21N6O5+
Molecular Weight497.49 g/mol
Exact Mass497.16
IUPAC Name[amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium
SMILESCc1nc2nc(Oc3cc(C(N)=[NH2+])ccc3Oc3ccccc3)nc(Oc3cccc(C(=O)O)c3)c2[nH]1
InChIInChI=1S/C26H20N6O5/c1-14-29-21-23(30-14)31-26(32-24(21)36-18-9-5-6-16(12-18)25(33)34)37-20-13-15(22(27)28)10-11-19(20)35-17-7-3-2-4-8-17/h2-13H,1H3,(H3,27,28)(H,33,34)(H,29,30,31,32)/p+1
InChIKeyWFBOFJHETUZZSR-UHFFFAOYSA-O
XLogP3.20
TPSA171.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium
CID 123170962
[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-4-methylphenyl]methylidene]azanium
CID 123304746
4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid
CID 18916742
3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
CID 18916966
3,4-diphenoxybenzoic acid
CID 70590459
4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide
CID 18916696
3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
CID 114585605
3-(4,6-dimethylpyrimidin-2-yl)oxy-4-methoxybenzoic acid
CID 79732948
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid
CID 62861962
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid
CID 23441835
3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide
CID 142643047
3-(1-bromonaphthalen-2-yl)oxybenzoic acid
CID 63944048

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium?
The IUPAC name of [amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium (CID 123537459) is [amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium.
What is the SMILES notation for [amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium?
The canonical SMILES for [amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium is Cc1nc2nc(Oc3cc(C(N)=[NH2+])ccc3Oc3ccccc3)nc(Oc3cccc(C(=O)O)c3)c2[nH]1.
What is the InChIKey of [amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium?
The InChIKey is WFBOFJHETUZZSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H20N6O5/c1-14-29-21-23(30-14)31-26(32-24(21)36-18-9-5-6-16(12-18)25(33)34)37-20-13-15(22(27)28)10-11-19(20)35-17-7-3-2-4-8-17/h2-13H,1H3,(H3,27,28)(H,33,34)(H,29,30,31,32)/p+1.
What are the key properties of [amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium?
[amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium has a molecular weight of 497.49 g/mol, XLogP of 3.20, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium is sourced from PubChem (CID 123537459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).