3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide

C23H23N7O3 — CID 18916966

IUPAC3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1ccc(C)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)nc3nc(C)[nH]c23)c1
InChIInChI=1S/C23H23N7O3/c1-12-8-9-14(19(24)25)11-17(12)33-21-18-20(27-13(2)26-18)28-23(29-21)32-16-7-5-6-15(10-16)22(31)30(3)4/h5-11H,1-4H3,(H3,24,25)(H,26,27,28,29)
InChIKeyPVNMHNPHDCNYSI-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.54
Rot. Bonds6

About 3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide

3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide (PubChem CID 18916966) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
PubChem CID18916966
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1ccc(C)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)nc3nc(C)[nH]c23)c1
InChIInChI=1S/C23H23N7O3/c1-12-8-9-14(19(24)25)11-17(12)33-21-18-20(27-13(2)26-18)28-23(29-21)32-16-7-5-6-15(10-16)22(31)30(3)4/h5-11H,1-4H3,(H3,24,25)(H,26,27,28,29)
InChIKeyPVNMHNPHDCNYSI-UHFFFAOYSA-N
XLogP3.54
TPSA143.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.54
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

4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid
CID 18916742
[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-4-methylphenyl]methylidene]azanium
CID 123304746
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]-5-phenoxyphenyl]methylidene]azanium
CID 123170962
4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide
CID 18916696
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
3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 135819770
benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate
CID 18916693
3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 57244385
ethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate
CID 18916638

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide (CID 18916966) is 3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide is [H]/N=C(\N)c1ccc(C)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)nc3nc(C)[nH]c23)c1.
What is the InChIKey of 3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide?
The InChIKey is PVNMHNPHDCNYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-12-8-9-14(19(24)25)11-17(12)33-21-18-20(27-13(2)26-18)28-23(29-21)32-16-7-5-6-15(10-16)22(31)30(3)4/h5-11H,1-4H3,(H3,24,25)(H,26,27,28,29).
What are the key properties of 3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide?
3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide has a molecular weight of 445.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 18916966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).