[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-4-methylphenyl]methylidene]azanium

C23H24N7O3+ — CID 123304746

IUPAC[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-4-methylphenyl]methylidene]azanium
SMILESCc1nc2nc(Oc3cccc(C(=O)N(C)C)c3)nc(Oc3cc(C(N)=[NH2+])ccc3C)c2[nH]1
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)/p+1
InChIKeyPVNMHNPHDCNYSI-UHFFFAOYSA-O
MW446.49 g/mol
LogP1.72
Rot. Bonds6

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

[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-4-methylphenyl]methylidene]azanium (PubChem CID 123304746) has the molecular formula C23H24N7O3+ and a molecular weight of 446.49 g/mol. Its IUPAC name is [amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-4-methylphenyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-4-methylphenyl]methylidene]azanium
PubChem CID123304746
Molecular FormulaC23H24N7O3+
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-4-methylphenyl]methylidene]azanium
SMILESCc1nc2nc(Oc3cccc(C(=O)N(C)C)c3)nc(Oc3cc(C(N)=[NH2+])ccc3C)c2[nH]1
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)/p+1
InChIKeyPVNMHNPHDCNYSI-UHFFFAOYSA-O
XLogP1.72
TPSA144.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium
CID 123170962
4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid
CID 18916742
[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-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide
CID 142643047
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N,4-trimethylbenzamide
CID 10993555
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-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide
CID 22102771
3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 10623670
[5-(dimethylcarbamoyl)-2-methylphenyl] 3-(carbamoylamino)benzoate
CID 71940095
3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide
CID 22102534

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-4-methylphenyl]methylidene]azanium?
The IUPAC name of [amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-4-methylphenyl]methylidene]azanium (CID 123304746) is [amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-4-methylphenyl]methylidene]azanium.
What is the SMILES notation for [amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-4-methylphenyl]methylidene]azanium?
The canonical SMILES for [amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-4-methylphenyl]methylidene]azanium is Cc1nc2nc(Oc3cccc(C(=O)N(C)C)c3)nc(Oc3cc(C(N)=[NH2+])ccc3C)c2[nH]1.
What is the InChIKey of [amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-4-methylphenyl]methylidene]azanium?
The InChIKey is PVNMHNPHDCNYSI-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of [amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-4-methylphenyl]methylidene]azanium?
[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-4-methylphenyl]methylidene]azanium has a molecular weight of 446.49 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]-4-methylphenyl]methylidene]azanium is sourced from PubChem (CID 123304746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).