2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid

C89H112FN17O13 — CID 157333898

IUPAC2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(NC2CCCC2)c2ncn(CC(=O)O)c2n1.CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2ccc(F)cc2)c2ncn(CC(=O)O)c2n1.CCCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O
InChIInChI=1S/C31H34FN5O5.C30H40N6O4.C28H38N6O4/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;1-30(2,3)40-29(39)36(17-20-13-15-22(16-14-20)21-9-5-4-6-10-21)28-33-26(32-23-11-7-8-12-23)25-27(34-28)35(19-31-25)18-24(37)38;1-5-15-29-24-23-25(33(18-30-23)17-22(35)36)32-26(31-24)34(27(37)38-28(2,3)4)16-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h9-16,19,21H,4-8,17-18H2,1-3H3,(H,38,39);13-16,19,21,23H,4-12,17-18H2,1-3H3,(H,37,38)(H,32,33,34);11-14,18,20H,5-10,15-17H2,1-4H3,(H,35,36)(H,29,31,32)
InChIKeyBFPKWJJMOMEFNT-UHFFFAOYSA-N
MW1646.98 g/mol
LogP18.81
Rot. Bonds25

About 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid

2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid (PubChem CID 157333898) has the molecular formula C89H112FN17O13 and a molecular weight of 1646.98 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid
PubChem CID157333898
Molecular FormulaC89H112FN17O13
Molecular Weight1646.98 g/mol
Exact Mass1645.86
IUPAC Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(NC2CCCC2)c2ncn(CC(=O)O)c2n1.CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2ccc(F)cc2)c2ncn(CC(=O)O)c2n1.CCCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O
InChIInChI=1S/C31H34FN5O5.C30H40N6O4.C28H38N6O4/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;1-30(2,3)40-29(39)36(17-20-13-15-22(16-14-20)21-9-5-4-6-10-21)28-33-26(32-23-11-7-8-12-23)25-27(34-28)35(19-31-25)18-24(37)38;1-5-15-29-24-23-25(33(18-30-23)17-22(35)36)32-26(31-24)34(27(37)38-28(2,3)4)16-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h9-16,19,21H,4-8,17-18H2,1-3H3,(H,38,39);13-16,19,21,23H,4-12,17-18H2,1-3H3,(H,37,38)(H,32,33,34);11-14,18,20H,5-10,15-17H2,1-4H3,(H,35,36)(H,29,31,32)
InChIKeyBFPKWJJMOMEFNT-UHFFFAOYSA-N
XLogP18.81
TPSA364.61 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001646.98
LogP ≤ 518.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid with MolForge

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Related Compounds

2-(2-(4-cyclohexylbenzylamino)-6-phenoxy-9H-purin-9-yl)acetic acid
CID 53317809
2-(2-((4-cyclohexylbenzyl)amino)-6-(4-fluorophenoxy)-9H-purin-9-yl)acetic acid
CID 53322972
2-(2-((4-cyclohexylbenzyl)amino)-6-(perfluorophenoxy)-9H-purin-9-yl)acetic acid
CID 53316472
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid
CID 56595947
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid
CID 56595989
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetate
CID 70651937
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate
CID 88875428
[(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 118594433
2-[2-[(4-Cyclohexylphenyl)methyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid
CID 123870650
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate
CID 123979925
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate
CID 70651941
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetic acid
CID 70652029

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid (CID 157333898) is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid is CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(NC2CCCC2)c2ncn(CC(=O)O)c2n1.CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2ccc(F)cc2)c2ncn(CC(=O)O)c2n1.CCCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid?
The InChIKey is BFPKWJJMOMEFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O5.C30H40N6O4.C28H38N6O4/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;1-30(2,3)40-29(39)36(17-20-13-15-22(16-14-20)21-9-5-4-6-10-21)28-33-26(32-23-11-7-8-12-23)25-27(34-28)35(19-31-25)18-24(37)38;1-5-15-29-24-23-25(33(18-30-23)17-22(35)36)32-26(31-24)34(27(37)38-28(2,3)4)16-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h9-16,19,21H,4-8,17-18H2,1-3H3,(H,38,39);13-16,19,21,23H,4-12,17-18H2,1-3H3,(H,37,38)(H,32,33,34);11-14,18,20H,5-10,15-17H2,1-4H3,(H,35,36)(H,29,31,32).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid has a molecular weight of 1646.98 g/mol, XLogP of 18.81, 25 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 157333898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).