methyl 6-(1-cyclohexylethylamino)-7H-purine-8-carboxylate

C15H21N5O2 — CID 70264129

IUPACmethyl 6-(1-cyclohexylethylamino)-7H-purine-8-carboxylate
SMILESCOC(=O)c1nc2ncnc(NC(C)C3CCCCC3)c2[nH]1
InChIInChI=1S/C15H21N5O2/c1-9(10-6-4-3-5-7-10)18-12-11-13(17-8-16-12)20-14(19-11)15(21)22-2/h8-10H,3-7H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyXUICRRQGFAKFIJ-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.52
Rot. Bonds4

About methyl 6-(1-cyclohexylethylamino)-7H-purine-8-carboxylate

methyl 6-(1-cyclohexylethylamino)-7H-purine-8-carboxylate (PubChem CID 70264129) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is methyl 6-(1-cyclohexylethylamino)-7H-purine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1-cyclohexylethylamino)-7H-purine-8-carboxylate
PubChem CID70264129
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Namemethyl 6-(1-cyclohexylethylamino)-7H-purine-8-carboxylate
SMILESCOC(=O)c1nc2ncnc(NC(C)C3CCCCC3)c2[nH]1
InChIInChI=1S/C15H21N5O2/c1-9(10-6-4-3-5-7-10)18-12-11-13(17-8-16-12)20-14(19-11)15(21)22-2/h8-10H,3-7H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyXUICRRQGFAKFIJ-UHFFFAOYSA-N
XLogP2.52
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(1-cyclohexylethylamino)-7H-purine-8-carboxylate?
The IUPAC name of methyl 6-(1-cyclohexylethylamino)-7H-purine-8-carboxylate (CID 70264129) is methyl 6-(1-cyclohexylethylamino)-7H-purine-8-carboxylate.
What is the SMILES notation for methyl 6-(1-cyclohexylethylamino)-7H-purine-8-carboxylate?
The canonical SMILES for methyl 6-(1-cyclohexylethylamino)-7H-purine-8-carboxylate is COC(=O)c1nc2ncnc(NC(C)C3CCCCC3)c2[nH]1.
What is the InChIKey of methyl 6-(1-cyclohexylethylamino)-7H-purine-8-carboxylate?
The InChIKey is XUICRRQGFAKFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-9(10-6-4-3-5-7-10)18-12-11-13(17-8-16-12)20-14(19-11)15(21)22-2/h8-10H,3-7H2,1-2H3,(H2,16,17,18,19,20).
What are the key properties of methyl 6-(1-cyclohexylethylamino)-7H-purine-8-carboxylate?
methyl 6-(1-cyclohexylethylamino)-7H-purine-8-carboxylate has a molecular weight of 303.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1-cyclohexylethylamino)-7H-purine-8-carboxylate is sourced from PubChem (CID 70264129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).