methyl 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoate

C20H23N5O3 — CID 5329571

IUPACmethyl 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C20H23N5O3/c1-27-19(26)14-7-9-15(10-8-14)23-20-24-17-16(21-12-22-17)18(25-20)28-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,21,22,23,24,25)
InChIKeyXCEGGAPJHNNCCC-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.84
Rot. Bonds6

About methyl 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoate

methyl 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoate (PubChem CID 5329571) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is methyl 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoate
PubChem CID5329571
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Namemethyl 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C20H23N5O3/c1-27-19(26)14-7-9-15(10-8-14)23-20-24-17-16(21-12-22-17)18(25-20)28-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,21,22,23,24,25)
InChIKeyXCEGGAPJHNNCCC-UHFFFAOYSA-N
XLogP3.84
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoate (CID 5329571) is methyl 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1.
What is the InChIKey of methyl 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoate?
The InChIKey is XCEGGAPJHNNCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-27-19(26)14-7-9-15(10-8-14)23-20-24-17-16(21-12-22-17)18(25-20)28-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,21,22,23,24,25).
What are the key properties of methyl 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoate?
methyl 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoate has a molecular weight of 381.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoate is sourced from PubChem (CID 5329571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).