methyl 6-amino-9-(2-cyclohexylethyl)purine-8-carboxylate

C15H21N5O2 — CID 54390366

IUPACmethyl 6-amino-9-(2-cyclohexylethyl)purine-8-carboxylate
SMILESCOC(=O)c1nc2c(N)ncnc2n1CCC1CCCCC1
InChIInChI=1S/C15H21N5O2/c1-22-15(21)14-19-11-12(16)17-9-18-13(11)20(14)8-7-10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H2,16,17,18)
InChIKeyVGFACMJKCDLNRZ-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.17
Rot. Bonds4

About methyl 6-amino-9-(2-cyclohexylethyl)purine-8-carboxylate

methyl 6-amino-9-(2-cyclohexylethyl)purine-8-carboxylate (PubChem CID 54390366) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is methyl 6-amino-9-(2-cyclohexylethyl)purine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-9-(2-cyclohexylethyl)purine-8-carboxylate
PubChem CID54390366
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Namemethyl 6-amino-9-(2-cyclohexylethyl)purine-8-carboxylate
SMILESCOC(=O)c1nc2c(N)ncnc2n1CCC1CCCCC1
InChIInChI=1S/C15H21N5O2/c1-22-15(21)14-19-11-12(16)17-9-18-13(11)20(14)8-7-10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H2,16,17,18)
InChIKeyVGFACMJKCDLNRZ-UHFFFAOYSA-N
XLogP2.17
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-amino-9-(2-cyclohexylethyl)purine-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-9-(2-cyclohexylethyl)purine-8-carboxylate?
The IUPAC name of methyl 6-amino-9-(2-cyclohexylethyl)purine-8-carboxylate (CID 54390366) is methyl 6-amino-9-(2-cyclohexylethyl)purine-8-carboxylate.
What is the SMILES notation for methyl 6-amino-9-(2-cyclohexylethyl)purine-8-carboxylate?
The canonical SMILES for methyl 6-amino-9-(2-cyclohexylethyl)purine-8-carboxylate is COC(=O)c1nc2c(N)ncnc2n1CCC1CCCCC1.
What is the InChIKey of methyl 6-amino-9-(2-cyclohexylethyl)purine-8-carboxylate?
The InChIKey is VGFACMJKCDLNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-22-15(21)14-19-11-12(16)17-9-18-13(11)20(14)8-7-10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H2,16,17,18).
What are the key properties of methyl 6-amino-9-(2-cyclohexylethyl)purine-8-carboxylate?
methyl 6-amino-9-(2-cyclohexylethyl)purine-8-carboxylate has a molecular weight of 303.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-9-(2-cyclohexylethyl)purine-8-carboxylate is sourced from PubChem (CID 54390366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).