3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide

C27H28N6O3 — CID 142643047

IUPAC3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide
SMILESCCc1nc2nc(Oc3cc(C#N)ccc3C(C)(C)C)nc(Oc3cccc(C(=O)N(C)C)c3)c2[nH]1
InChIInChI=1S/C27H28N6O3/c1-7-21-29-22-23(30-21)31-26(36-20-13-16(15-28)11-12-19(20)27(2,3)4)32-24(22)35-18-10-8-9-17(14-18)25(34)33(5)6/h8-14H,7H2,1-6H3,(H,29,30,31,32)
InChIKeyTYRIMEWLXXVFRN-UHFFFAOYSA-N
MW484.56 g/mol
LogP5.37
Rot. Bonds6

About 3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide

3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide (PubChem CID 142643047) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide
PubChem CID142643047
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide
SMILESCCc1nc2nc(Oc3cc(C#N)ccc3C(C)(C)C)nc(Oc3cccc(C(=O)N(C)C)c3)c2[nH]1
InChIInChI=1S/C27H28N6O3/c1-7-21-29-22-23(30-21)31-26(36-20-13-16(15-28)11-12-19(20)27(2,3)4)32-24(22)35-18-10-8-9-17(14-18)25(34)33(5)6/h8-14H,7H2,1-6H3,(H,29,30,31,32)
InChIKeyTYRIMEWLXXVFRN-UHFFFAOYSA-N
XLogP5.37
TPSA117.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide with MolForge

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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
2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid
CID 18916827
[amino-[3-[[2-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-6-yl]oxy]-5-phenoxyphenyl]methylidene]azanium
CID 123170962
3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
CID 18916966
3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide
CID 22102771
4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid
CID 18916742
3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide
CID 18916797
3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide
CID 22102534
3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
CID 18916768
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N,4-trimethylbenzamide
CID 10993555
ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate
CID 54004808
3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile
CID 142643075

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide (CID 142643047) is 3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide is CCc1nc2nc(Oc3cc(C#N)ccc3C(C)(C)C)nc(Oc3cccc(C(=O)N(C)C)c3)c2[nH]1.
What is the InChIKey of 3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide?
The InChIKey is TYRIMEWLXXVFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-7-21-29-22-23(30-21)31-26(36-20-13-16(15-28)11-12-19(20)27(2,3)4)32-24(22)35-18-10-8-9-17(14-18)25(34)33(5)6/h8-14H,7H2,1-6H3,(H,29,30,31,32).
What are the key properties of 3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide?
3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide has a molecular weight of 484.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 142643047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).