tert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate

C31H28N6O4 — CID 18916791

IUPACtert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate
SMILESCc1nc2c(Oc3ccc(C#N)c(N)c3)nc(Oc3cccc(C(=O)OC(C)(C)C)c3)nc2n1Cc1ccccc1
InChIInChI=1S/C31H28N6O4/c1-19-34-26-27(37(19)18-20-9-6-5-7-10-20)35-30(36-28(26)39-24-14-13-22(17-32)25(33)16-24)40-23-12-8-11-21(15-23)29(38)41-31(2,3)4/h5-16H,18,33H2,1-4H3
InChIKeyAUEJDIPOQASLJD-UHFFFAOYSA-N
MW548.60 g/mol
LogP6.18
Rot. Bonds7

About tert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate

tert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate (PubChem CID 18916791) has the molecular formula C31H28N6O4 and a molecular weight of 548.60 g/mol. Its IUPAC name is tert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate
PubChem CID18916791
Molecular FormulaC31H28N6O4
Molecular Weight548.60 g/mol
Exact Mass548.22
IUPAC Nametert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate
SMILESCc1nc2c(Oc3ccc(C#N)c(N)c3)nc(Oc3cccc(C(=O)OC(C)(C)C)c3)nc2n1Cc1ccccc1
InChIInChI=1S/C31H28N6O4/c1-19-34-26-27(37(19)18-20-9-6-5-7-10-20)35-30(36-28(26)39-24-14-13-22(17-32)25(33)16-24)40-23-12-8-11-21(15-23)29(38)41-31(2,3)4/h5-16H,18,33H2,1-4H3
InChIKeyAUEJDIPOQASLJD-UHFFFAOYSA-N
XLogP6.18
TPSA138.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate
CID 18916877
butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate
CID 70098273
benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate
CID 18916693
3-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-4-(dimethylamino)benzonitrile
CID 18916976
tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 18916975
2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid
CID 18916651
2-[3-(9-benzyl-8-methylpurin-2-yl)oxyphenyl]guanidine
CID 140996965
2-amino-4-[(2-ethyl-6-methyl-3-pyridinyl)oxy]benzonitrile
CID 103174342
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
tert-butyl 5-acetyloxy-2-amino-1-benzylindole-3-carboxylate
CID 10045334
tert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene
CID 146196756
2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid
CID 18916827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate?
The IUPAC name of tert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate (CID 18916791) is tert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate.
What is the SMILES notation for tert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate?
The canonical SMILES for tert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate is Cc1nc2c(Oc3ccc(C#N)c(N)c3)nc(Oc3cccc(C(=O)OC(C)(C)C)c3)nc2n1Cc1ccccc1.
What is the InChIKey of tert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate?
The InChIKey is AUEJDIPOQASLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O4/c1-19-34-26-27(37(19)18-20-9-6-5-7-10-20)35-30(36-28(26)39-24-14-13-22(17-32)25(33)16-24)40-23-12-8-11-21(15-23)29(38)41-31(2,3)4/h5-16H,18,33H2,1-4H3.
What are the key properties of tert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate?
tert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate has a molecular weight of 548.60 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate is sourced from PubChem (CID 18916791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).