[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium

C28H26N7O4+ — CID 123170962

IUPAC[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium
SMILESCc1nc2nc(Oc3cccc(C(=O)N(C)C)c3)nc(Oc3cc(Oc4ccccc4)cc(C(N)=[NH2+])c3)c2[nH]1
InChIInChI=1S/C28H25N7O4/c1-16-31-23-25(32-16)33-28(39-20-11-7-8-17(12-20)27(36)35(2)3)34-26(23)38-22-14-18(24(29)30)13-21(15-22)37-19-9-5-4-6-10-19/h4-15H,1-3H3,(H3,29,30)(H,31,32,33,34)/p+1
InChIKeySIHBKRKAJKMDIR-UHFFFAOYSA-O
MW524.56 g/mol
LogP3.20
Rot. Bonds8

About [amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium

[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium (PubChem CID 123170962) has the molecular formula C28H26N7O4+ and a molecular weight of 524.56 g/mol. Its IUPAC name is [amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium
PubChem CID123170962
Molecular FormulaC28H26N7O4+
Molecular Weight524.56 g/mol
Exact Mass524.20
IUPAC Name[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium
SMILESCc1nc2nc(Oc3cccc(C(=O)N(C)C)c3)nc(Oc3cc(Oc4ccccc4)cc(C(N)=[NH2+])c3)c2[nH]1
InChIInChI=1S/C28H25N7O4/c1-16-31-23-25(32-16)33-28(39-20-11-7-8-17(12-20)27(36)35(2)3)34-26(23)38-22-14-18(24(29)30)13-21(15-22)37-19-9-5-4-6-10-19/h4-15H,1-3H3,(H3,29,30)(H,31,32,33,34)/p+1
InChIKeySIHBKRKAJKMDIR-UHFFFAOYSA-O
XLogP3.20
TPSA154.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 53.20
H-Bond Donors ≤ 53
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]-4-methylphenyl]methylidene]azanium
CID 123304746
[amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium
CID 123537459
3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
CID 18916768
3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
CID 18916966
4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid
CID 18916742
3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide
CID 142643047
N,N-dimethyl-3-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]benzamide
CID 122144873
4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide
CID 18916696
3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide
CID 22103277
3-(4-amino-3-chlorophenoxy)-N,N-dimethylbenzamide
CID 118138252
3-[(6-fluoro-2-pyridinyl)oxy]-N,N-dimethylbenzamide
CID 23441684
3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide
CID 135430987

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium?
The IUPAC name of [amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium (CID 123170962) is [amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium.
What is the SMILES notation for [amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium?
The canonical SMILES for [amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium is Cc1nc2nc(Oc3cccc(C(=O)N(C)C)c3)nc(Oc3cc(Oc4ccccc4)cc(C(N)=[NH2+])c3)c2[nH]1.
What is the InChIKey of [amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium?
The InChIKey is SIHBKRKAJKMDIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25N7O4/c1-16-31-23-25(32-16)33-28(39-20-11-7-8-17(12-20)27(36)35(2)3)34-26(23)38-22-14-18(24(29)30)13-21(15-22)37-19-9-5-4-6-10-19/h4-15H,1-3H3,(H3,29,30)(H,31,32,33,34)/p+1.
What are the key properties of [amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium?
[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium has a molecular weight of 524.56 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium is sourced from PubChem (CID 123170962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).