7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid

C25H31N5O3 — CID 118558794

IUPAC7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid
SMILESCc1cccc(-c2nc(C(=O)O)nc3nc(N4CCOCC4)n(CC4CCC(C)CC4)c23)c1
InChIInChI=1S/C25H31N5O3/c1-16-6-8-18(9-7-16)15-30-21-20(19-5-3-4-17(2)14-19)26-23(24(31)32)27-22(21)28-25(30)29-10-12-33-13-11-29/h3-5,14,16,18H,6-13,15H2,1-2H3,(H,31,32)
InChIKeyGPHDKGOBCSUGBV-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.16
Rot. Bonds5

About 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid

7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid (PubChem CID 118558794) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid.

Molecular Properties

Compound Name7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid
PubChem CID118558794
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid
SMILESCc1cccc(-c2nc(C(=O)O)nc3nc(N4CCOCC4)n(CC4CCC(C)CC4)c23)c1
InChIInChI=1S/C25H31N5O3/c1-16-6-8-18(9-7-16)15-30-21-20(19-5-3-4-17(2)14-19)26-23(24(31)32)27-22(21)28-25(30)29-10-12-33-13-11-29/h3-5,14,16,18H,6-13,15H2,1-2H3,(H,31,32)
InChIKeyGPHDKGOBCSUGBV-UHFFFAOYSA-N
XLogP4.16
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid?
The IUPAC name of 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid (CID 118558794) is 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid.
What is the SMILES notation for 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid?
The canonical SMILES for 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid is Cc1cccc(-c2nc(C(=O)O)nc3nc(N4CCOCC4)n(CC4CCC(C)CC4)c23)c1.
What is the InChIKey of 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid?
The InChIKey is GPHDKGOBCSUGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-16-6-8-18(9-7-16)15-30-21-20(19-5-3-4-17(2)14-19)26-23(24(31)32)27-22(21)28-25(30)29-10-12-33-13-11-29/h3-5,14,16,18H,6-13,15H2,1-2H3,(H,31,32).
What are the key properties of 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid?
7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid has a molecular weight of 449.56 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid is sourced from PubChem (CID 118558794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).