2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid

C86H109FN18O12 — CID 160829167

IUPAC2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1.CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Nc2ccc(F)cc2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(NC2CCCCC2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C32H38N6O4.C31H35FN6O4.C23H36N6O4/c1-32(2,3)42-31(41)38(19-23-14-16-25(17-15-23)24-12-8-5-9-13-24)30-35-28(33-18-22-10-6-4-7-11-22)27-29(36-30)37(21-34-27)20-26(39)40;1-31(2,3)42-30(41)38(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)29-35-27(34-24-15-13-23(32)14-16-24)26-28(36-29)37(19-33-26)18-25(39)40;1-5-6-10-13-29(22(32)33-23(2,3)4)21-26-19(25-16-11-8-7-9-12-16)18-20(27-21)28(15-24-18)14-17(30)31/h4,6-7,10-11,14-17,21,24H,5,8-9,12-13,18-20H2,1-3H3,(H,39,40)(H,33,35,36);9-16,19,21H,4-8,17-18H2,1-3H3,(H,39,40)(H,34,35,36);15-16H,5-14H2,1-4H3,(H,30,31)(H,25,26,27)
InChIKeySGOMWMGLMAUKTE-UHFFFAOYSA-N
MW1605.93 g/mol
LogP17.88
Rot. Bonds26

About 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid

2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid (PubChem CID 160829167) has the molecular formula C86H109FN18O12 and a molecular weight of 1605.93 g/mol. Its IUPAC name is 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid
PubChem CID160829167
Molecular FormulaC86H109FN18O12
Molecular Weight1605.93 g/mol
Exact Mass1604.85
IUPAC Name2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1.CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Nc2ccc(F)cc2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(NC2CCCCC2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C32H38N6O4.C31H35FN6O4.C23H36N6O4/c1-32(2,3)42-31(41)38(19-23-14-16-25(17-15-23)24-12-8-5-9-13-24)30-35-28(33-18-22-10-6-4-7-11-22)27-29(36-30)37(21-34-27)20-26(39)40;1-31(2,3)42-30(41)38(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)29-35-27(34-24-15-13-23(32)14-16-24)26-28(36-29)37(19-33-26)18-25(39)40;1-5-6-10-13-29(22(32)33-23(2,3)4)21-26-19(25-16-11-8-7-9-12-16)18-20(27-21)28(15-24-18)14-17(30)31/h4,6-7,10-11,14-17,21,24H,5,8-9,12-13,18-20H2,1-3H3,(H,39,40)(H,33,35,36);9-16,19,21H,4-8,17-18H2,1-3H3,(H,39,40)(H,34,35,36);15-16H,5-14H2,1-4H3,(H,30,31)(H,25,26,27)
InChIKeySGOMWMGLMAUKTE-UHFFFAOYSA-N
XLogP17.88
TPSA367.41 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001605.93
LogP ≤ 517.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(2-((4-cyclohexylbenzyl)amino)-6-((4-fluorophenyl)amino)-9H-purin-9-yl)acetic acid
CID 53325721
tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate
CID 20872347
2-(4-Fluorophenyl)-1-(2-(1-(s)-phenylethyl)amino-4-pyrimidinyl)-5-(4-tert.butoxycarbonyl-1-piperazinyl)imidazo[4,5-b]pyridine
CID 21354519
tert-butyl N-[2-[[6-(4-fluorophenyl)-5-methyl-2-(1-methylimidazol-2-yl)-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate
CID 22965733
N-[[(5S)-3-[3-fluoro-4-[4-[[6-(2-hydroxyethylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403950
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid
CID 56595843
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate
CID 56595944
tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
CID 59084623
tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate
CID 60030498
6-[[(2R)-3-cyclobutylbutan-2-yl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 118559030
6-[[(3R)-3-cyclobutylbutyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 118559031
6-(3-Cyclobutylbutylamino)-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 118559032

Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid?
The IUPAC name of 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid (CID 160829167) is 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid is CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1.CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Nc2ccc(F)cc2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(NC2CCCCC2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid?
The InChIKey is SGOMWMGLMAUKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O4.C31H35FN6O4.C23H36N6O4/c1-32(2,3)42-31(41)38(19-23-14-16-25(17-15-23)24-12-8-5-9-13-24)30-35-28(33-18-22-10-6-4-7-11-22)27-29(36-30)37(21-34-27)20-26(39)40;1-31(2,3)42-30(41)38(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)29-35-27(34-24-15-13-23(32)14-16-24)26-28(36-29)37(19-33-26)18-25(39)40;1-5-6-10-13-29(22(32)33-23(2,3)4)21-26-19(25-16-11-8-7-9-12-16)18-20(27-21)28(15-24-18)14-17(30)31/h4,6-7,10-11,14-17,21,24H,5,8-9,12-13,18-20H2,1-3H3,(H,39,40)(H,33,35,36);9-16,19,21H,4-8,17-18H2,1-3H3,(H,39,40)(H,34,35,36);15-16H,5-14H2,1-4H3,(H,30,31)(H,25,26,27).
What are the key properties of 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid?
2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid has a molecular weight of 1605.93 g/mol, XLogP of 17.88, 26 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid is sourced from PubChem (CID 160829167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).