3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide

C22H22N8O3 — CID 18916768

IUPAC3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1ccc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)nc3nc(C)[nH]c23)cc1N
InChIInChI=1S/C22H22N8O3/c1-11-26-17-19(27-11)28-22(33-13-6-4-5-12(9-13)21(31)30(2)3)29-20(17)32-14-7-8-15(18(24)25)16(23)10-14/h4-10H,23H2,1-3H3,(H3,24,25)(H,26,27,28,29)
InChIKeySGNWGINIVQQVLT-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.81
Rot. Bonds6

About 3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide

3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide (PubChem CID 18916768) has the molecular formula C22H22N8O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
PubChem CID18916768
Molecular FormulaC22H22N8O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1ccc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)nc3nc(C)[nH]c23)cc1N
InChIInChI=1S/C22H22N8O3/c1-11-26-17-19(27-11)28-22(33-13-6-4-5-12(9-13)21(31)30(2)3)29-20(17)32-14-7-8-15(18(24)25)16(23)10-14/h4-10H,23H2,1-3H3,(H3,24,25)(H,26,27,28,29)
InChIKeySGNWGINIVQQVLT-UHFFFAOYSA-N
XLogP2.81
TPSA169.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
[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
[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
butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate
CID 70098273
3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide
CID 142643047
3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide
CID 22103277
3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 10623670
benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate
CID 18916693
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 3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide (CID 18916768) is 3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide is [H]/N=C(\N)c1ccc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)nc3nc(C)[nH]c23)cc1N.
What is the InChIKey of 3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide?
The InChIKey is SGNWGINIVQQVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O3/c1-11-26-17-19(27-11)28-22(33-13-6-4-5-12(9-13)21(31)30(2)3)29-20(17)32-14-7-8-15(18(24)25)16(23)10-14/h4-10H,23H2,1-3H3,(H3,24,25)(H,26,27,28,29).
What are the key properties of 3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide?
3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide has a molecular weight of 446.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 18916768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).