2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid

C86H110N24O11 — CID 157196134

IUPAC2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1.CN(Cc1ccccc1)c1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C28H32N6O2.C23H30N6O4.C19H24N6O2.C16H24N6O3/c1-33(17-21-8-4-2-5-9-21)26-25-27(34(19-30-25)18-24(35)36)32-28(31-26)29-16-20-12-14-23(15-13-20)22-10-6-3-7-11-22;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;1-2-3-7-10-20-19-23-17(21-11-14-8-5-4-6-9-14)16-18(24-19)25(13-22-16)12-15(26)27;1-2-3-4-5-17-16-19-14(21-6-8-25-9-7-21)13-15(20-16)22(11-18-13)10-12(23)24/h2,4-5,8-9,12-15,19,22H,3,6-7,10-11,16-18H2,1H3,(H,35,36)(H,29,31,32);7-9,11-12,15H,5-6,10,13-14H2,1-4H3,(H,30,31)(H,25,26,27);4-6,8-9,13H,2-3,7,10-12H2,1H3,(H,26,27)(H2,20,21,23,24);11H,2-10H2,1H3,(H,23,24)(H,17,19,20)
InChIKeyAQGRSCONUWSHDZ-UHFFFAOYSA-N
MW1655.98 g/mol
LogP14.27
Rot. Bonds36

About 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid

2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid (PubChem CID 157196134) has the molecular formula C86H110N24O11 and a molecular weight of 1655.98 g/mol. Its IUPAC name is 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid
PubChem CID157196134
Molecular FormulaC86H110N24O11
Molecular Weight1655.98 g/mol
Exact Mass1654.88
IUPAC Name2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1.CN(Cc1ccccc1)c1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C28H32N6O2.C23H30N6O4.C19H24N6O2.C16H24N6O3/c1-33(17-21-8-4-2-5-9-21)26-25-27(34(19-30-25)18-24(35)36)32-28(31-26)29-16-20-12-14-23(15-13-20)22-10-6-3-7-11-22;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;1-2-3-7-10-20-19-23-17(21-11-14-8-5-4-6-9-14)16-18(24-19)25(13-22-16)12-15(26)27;1-2-3-4-5-17-16-19-14(21-6-8-25-9-7-21)13-15(20-16)22(11-18-13)10-12(23)24/h2,4-5,8-9,12-15,19,22H,3,6-7,10-11,16-18H2,1H3,(H,35,36)(H,29,31,32);7-9,11-12,15H,5-6,10,13-14H2,1-4H3,(H,30,31)(H,25,26,27);4-6,8-9,13H,2-3,7,10-12H2,1H3,(H,26,27)(H2,20,21,23,24);11H,2-10H2,1H3,(H,23,24)(H,17,19,20)
InChIKeyAQGRSCONUWSHDZ-UHFFFAOYSA-N
XLogP14.27
TPSA429.00 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds36
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001655.98
LogP ≤ 514.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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

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Related Compounds

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-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;ethyl 2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetate;bis(2,2,2-trifluoroacetic acid)
CID 158975197
8-(dimethylamino)-3-[2-morpholin-4-yl-4-(trifluoromethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-hydroxyethyl)pyrimidine-2-carboxamide;5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide;8-(dimethylamino)-8-phenyl-3-(2-pyridin-3-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-(2-pyridin-4-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one
CID 160345454
Tert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid
CID 160768113
tert-butyl N-[2-(2-methylimidazo[4,5-b]pyridin-1-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;6-(2-cyclopropyl-6-fluoroimidazo[4,5-b]pyridin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-[[2-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]amino]ethanol;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine
CID 162154471
Ethyl 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
CID 56595796
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate
CID 56595799
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetate
CID 56595993
Ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
CID 56596432
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetate
CID 56596481
2-[2-[2-[2-[[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-4-oxobutanoyl]-methylamino]ethyl-methylcarbamoyl]oxyethoxy]-3-[2-[2-[2-[[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-4-oxobutanoyl]-methylamino]ethyl-methylcarbamoyl]oxyethoxy]-3-[2-[2-[2-[[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-4-oxobutanoyl]-methylamino]ethyl-methylcarbamoyl]oxyethoxy]-3-methoxypropoxy]propoxy]propoxy]ethyl N-[2-[[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate
CID 59172321

Frequently Asked Questions

What is the IUPAC name of 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid (CID 157196134) is 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid is CCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1.CN(Cc1ccccc1)c1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.
What is the InChIKey of 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid?
The InChIKey is AQGRSCONUWSHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2.C23H30N6O4.C19H24N6O2.C16H24N6O3/c1-33(17-21-8-4-2-5-9-21)26-25-27(34(19-30-25)18-24(35)36)32-28(31-26)29-16-20-12-14-23(15-13-20)22-10-6-3-7-11-22;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;1-2-3-7-10-20-19-23-17(21-11-14-8-5-4-6-9-14)16-18(24-19)25(13-22-16)12-15(26)27;1-2-3-4-5-17-16-19-14(21-6-8-25-9-7-21)13-15(20-16)22(11-18-13)10-12(23)24/h2,4-5,8-9,12-15,19,22H,3,6-7,10-11,16-18H2,1H3,(H,35,36)(H,29,31,32);7-9,11-12,15H,5-6,10,13-14H2,1-4H3,(H,30,31)(H,25,26,27);4-6,8-9,13H,2-3,7,10-12H2,1H3,(H,26,27)(H2,20,21,23,24);11H,2-10H2,1H3,(H,23,24)(H,17,19,20).
What are the key properties of 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid?
2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid has a molecular weight of 1655.98 g/mol, XLogP of 14.27, 36 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 157196134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).