2-[2-[(4-cyclohexylphenyl)methyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid

C31H36FN5O5 — CID 123870650

IUPAC2-[2-[(4-cyclohexylphenyl)methyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid
SMILESCC(C)(C)OC(O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2ccc(F)cc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C31H36FN5O5/c1-31(2,3)42-30(40)37(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)29-34-27-26(33-19-36(27)18-25(38)39)28(35-29)41-24-15-13-23(32)14-16-24/h9-16,19,21,30,40H,4-8,17-18H2,1-3H3,(H,38,39)
InChIKeyQGTJXNLVELYLKX-UHFFFAOYSA-N
MW577.66 g/mol
LogP5.99
Rot. Bonds10

About 2-[2-[(4-cyclohexylphenyl)methyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid

2-[2-[(4-cyclohexylphenyl)methyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid (PubChem CID 123870650) has the molecular formula C31H36FN5O5 and a molecular weight of 577.66 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid
PubChem CID123870650
Molecular FormulaC31H36FN5O5
Molecular Weight577.66 g/mol
Exact Mass577.27
IUPAC Name2-[2-[(4-cyclohexylphenyl)methyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid
SMILESCC(C)(C)OC(O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2ccc(F)cc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C31H36FN5O5/c1-31(2,3)42-30(40)37(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)29-34-27-26(33-19-36(27)18-25(38)39)28(35-29)41-24-15-13-23(32)14-16-24/h9-16,19,21,30,40H,4-8,17-18H2,1-3H3,(H,38,39)
InChIKeyQGTJXNLVELYLKX-UHFFFAOYSA-N
XLogP5.99
TPSA122.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(6-Benzoxypurin-9-yl)-1-[4-(2,4,6-trimethylbenzyl)piperazino]ethanone
CID 44246639
2-(2-(4-cyclohexylbenzylamino)-6-phenoxy-9H-purin-9-yl)acetic acid
CID 53317809
2-(6-(3-bromophenoxy)-2-((4-cyclohexylbenzyl)amino)-9H-purin-9-yl)acetic acid
CID 53321741
2-(2-((4-cyclohexylbenzyl)amino)-6-(4-fluorophenoxy)-9H-purin-9-yl)acetic acid
CID 53322972
9-benzyl-6-(4-methoxyphenoxy)-9H-purine
CID 2028588
9-[3-[4-[(4-Methylphenyl)methyl]piperazin-1-yl]propyl]-6-phenylmethoxypurine
CID 45281108
2-(2-((4-cyclohexylbenzyl)amino)-6-(perfluorophenoxy)-9H-purin-9-yl)acetic acid
CID 53316472
2-(2-((4-cyclohexylbenzyl)amino)-6-(3-nitrophenoxy)-9H-purin-9-yl)acetic acid
CID 53320438
6-(1-Cyclobutylethoxy)-8-(3-methylphenyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (racemic)
CID 90318715
(R)-6-((1-cyclobutylethyl)amino)-8-(phenoxymethyl)-7-(4-(trifluoromethyl)benzyl)-7H-purine-2-carboxylic acid
CID 90320003
N-[(4-methoxyphenyl)methyl]-N-methyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine
CID 45281102
2-(2-((4-cyclohexylbenzyl)amino)-6-(4-nitrophenoxy)-9H-purin-9-yl)acetic acid
CID 53316471

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid (CID 123870650) is 2-[2-[(4-cyclohexylphenyl)methyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid is CC(C)(C)OC(O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2ccc(F)cc2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid?
The InChIKey is QGTJXNLVELYLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O5/c1-31(2,3)42-30(40)37(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)29-34-27-26(33-19-36(27)18-25(38)39)28(35-29)41-24-15-13-23(32)14-16-24/h9-16,19,21,30,40H,4-8,17-18H2,1-3H3,(H,38,39).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid has a molecular weight of 577.66 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid is sourced from PubChem (CID 123870650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).