7-(cyclohexylmethyl)-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid

C28H31N5O2 — CID 134467855

IUPAC7-(cyclohexylmethyl)-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
SMILESCc1cccc(-c2nc(C(=O)O)nc3nc(-c4cc(C(C)C)ccn4)n(CC4CCCCC4)c23)c1
InChIInChI=1S/C28H31N5O2/c1-17(2)20-12-13-29-22(15-20)27-32-25-24(33(27)16-19-9-5-4-6-10-19)23(30-26(31-25)28(34)35)21-11-7-8-18(3)14-21/h7-8,11-15,17,19H,4-6,9-10,16H2,1-3H3,(H,34,35)
InChIKeyFUDALJNHASARLD-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.27
Rot. Bonds6

About 7-(cyclohexylmethyl)-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid

7-(cyclohexylmethyl)-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid (PubChem CID 134467855) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 7-(cyclohexylmethyl)-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid.

Molecular Properties

Compound Name7-(cyclohexylmethyl)-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
PubChem CID134467855
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name7-(cyclohexylmethyl)-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
SMILESCc1cccc(-c2nc(C(=O)O)nc3nc(-c4cc(C(C)C)ccn4)n(CC4CCCCC4)c23)c1
InChIInChI=1S/C28H31N5O2/c1-17(2)20-12-13-29-22(15-20)27-32-25-24(33(27)16-19-9-5-4-6-10-19)23(30-26(31-25)28(34)35)21-11-7-8-18(3)14-21/h7-8,11-15,17,19H,4-6,9-10,16H2,1-3H3,(H,34,35)
InChIKeyFUDALJNHASARLD-UHFFFAOYSA-N
XLogP6.27
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 90325336
6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 90317462
6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 134467858
7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid
CID 118558794
6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123824384
methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate
CID 118558567
7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123399869
6-[[(1R)-1-cyclobutylpropyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318453
6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 90320007
6-(2-cyclobutylethoxy)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 90318277
6-[[(1R)-1-cyclobutylethyl]amino]-7-(cyclohexylmethyl)-8-(2-phenylcyclohexen-1-yl)purine-2-carboxylic acid
CID 134467885
2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine
CID 123747203

Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylmethyl)-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The IUPAC name of 7-(cyclohexylmethyl)-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid (CID 134467855) is 7-(cyclohexylmethyl)-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid.
What is the SMILES notation for 7-(cyclohexylmethyl)-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The canonical SMILES for 7-(cyclohexylmethyl)-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid is Cc1cccc(-c2nc(C(=O)O)nc3nc(-c4cc(C(C)C)ccn4)n(CC4CCCCC4)c23)c1.
What is the InChIKey of 7-(cyclohexylmethyl)-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The InChIKey is FUDALJNHASARLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-17(2)20-12-13-29-22(15-20)27-32-25-24(33(27)16-19-9-5-4-6-10-19)23(30-26(31-25)28(34)35)21-11-7-8-18(3)14-21/h7-8,11-15,17,19H,4-6,9-10,16H2,1-3H3,(H,34,35).
What are the key properties of 7-(cyclohexylmethyl)-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
7-(cyclohexylmethyl)-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid has a molecular weight of 469.59 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexylmethyl)-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid is sourced from PubChem (CID 134467855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).