methyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate

C28H26N6O3 — CID 89173015

IUPACmethyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(N)cc4)nc4c3ncn4C)c(C)c2)cc1
InChIInChI=1S/C28H26N6O3/c1-16-13-20(18-5-7-19(8-6-18)27(35)36-4)14-17(2)24(16)37-26-23-25(34(3)15-30-23)32-28(33-26)31-22-11-9-21(29)10-12-22/h5-15H,29H2,1-4H3,(H,31,32,33)
InChIKeyNTUFMIPBTHMHEF-UHFFFAOYSA-N
MW494.56 g/mol
LogP5.55
Rot. Bonds6

About methyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate

methyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate (PubChem CID 89173015) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is methyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate
PubChem CID89173015
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Namemethyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(N)cc4)nc4c3ncn4C)c(C)c2)cc1
InChIInChI=1S/C28H26N6O3/c1-16-13-20(18-5-7-19(8-6-18)27(35)36-4)14-17(2)24(16)37-26-23-25(34(3)15-30-23)32-28(33-26)31-22-11-9-21(29)10-12-22/h5-15H,29H2,1-4H3,(H,31,32,33)
InChIKeyNTUFMIPBTHMHEF-UHFFFAOYSA-N
XLogP5.55
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate?
The IUPAC name of methyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate (CID 89173015) is methyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate?
The canonical SMILES for methyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate is COC(=O)c1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(N)cc4)nc4c3ncn4C)c(C)c2)cc1.
What is the InChIKey of methyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate?
The InChIKey is NTUFMIPBTHMHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-16-13-20(18-5-7-19(8-6-18)27(35)36-4)14-17(2)24(16)37-26-23-25(34(3)15-30-23)32-28(33-26)31-22-11-9-21(29)10-12-22/h5-15H,29H2,1-4H3,(H,31,32,33).
What are the key properties of methyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate?
methyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate has a molecular weight of 494.56 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate is sourced from PubChem (CID 89173015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).