4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoic acid

C24H32N6O5 — CID 71025267

IUPAC4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3ccc(C(=O)O)cc3OC)c2n1
InChIInChI=1S/C24H32N6O5/c1-3-4-11-35-24-27-21(25-7-8-29-9-12-34-13-10-29)20-22(28-24)30(16-26-20)15-18-6-5-17(23(31)32)14-19(18)33-2/h5-6,14,16H,3-4,7-13,15H2,1-2H3,(H,31,32)(H,25,27,28)
InChIKeyNMYOMHZKZIQCFI-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.50
Rot. Bonds12

About 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoic acid

4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoic acid (PubChem CID 71025267) has the molecular formula C24H32N6O5 and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoic acid
PubChem CID71025267
Molecular FormulaC24H32N6O5
Molecular Weight484.56 g/mol
Exact Mass484.24
IUPAC Name4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3ccc(C(=O)O)cc3OC)c2n1
InChIInChI=1S/C24H32N6O5/c1-3-4-11-35-24-27-21(25-7-8-29-9-12-34-13-10-29)20-22(28-24)30(16-26-20)15-18-6-5-17(23(31)32)14-19(18)33-2/h5-6,14,16H,3-4,7-13,15H2,1-2H3,(H,31,32)(H,25,27,28)
InChIKeyNMYOMHZKZIQCFI-UHFFFAOYSA-N
XLogP2.50
TPSA123.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]-3-methoxy-benzamide
CID 467916
ethyl 3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate
CID 11995661
3-[[1-Methyl-6-(4-methylphenoxy)imidazo[4,5-c]pyridin-2-yl]methoxy]benzoic acid
CID 145971273
3-[[5-[(2-Methoxy-6-methyl-4-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid
CID 162661673
US10087188, Example 184
CID 121455880
4-[[(2S,6R)-2-(hydroxymethyl)-6-[6-(2-methylpropylamino)purin-9-yl]morpholin-4-yl]methyl]benzoic acid
CID 49795668
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(2-methylphenyl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
CID 10029114
Methyl 4-[[[2-(6-phenylmethoxypurin-9-yl)acetyl]amino]methyl]benzoate
CID 44246643
4-[[(2S,6R)-2-(hydroxymethyl)-6-[6-(4-methylpiperazin-1-yl)purin-9-yl]morpholin-4-yl]methyl]benzoic acid
CID 49790398
3-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide
CID 155537972
2-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide
CID 155567563
6-N-butyl-7-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]purine-2,6-diamine
CID 177375879

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoic acid (CID 71025267) is 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoic acid is CCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3ccc(C(=O)O)cc3OC)c2n1.
What is the InChIKey of 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is NMYOMHZKZIQCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O5/c1-3-4-11-35-24-27-21(25-7-8-29-9-12-34-13-10-29)20-22(28-24)30(16-26-20)15-18-6-5-17(23(31)32)14-19(18)33-2/h5-6,14,16H,3-4,7-13,15H2,1-2H3,(H,31,32)(H,25,27,28).
What are the key properties of 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoic acid?
4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 484.56 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 71025267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).