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

C87H117FN24O13 — CID 159963085

IUPAC2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid
SMILESCCCCCN(C(=O)OC(C)(C)C)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(N(C)CCCC)c2ncn(CC(=O)O)c2n1.O=C(O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H27FN6O2.C23H30N6O4.C21H32N6O5.C17H28N6O2/c27-20-10-12-21(13-11-20)30-24-23-25(33(16-29-23)15-22(34)35)32-26(31-24)28-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18;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;1-5-6-7-8-27(20(30)32-21(2,3)4)19-23-17(25-9-11-31-12-10-25)16-18(24-19)26(14-22-16)13-15(28)29;1-4-6-8-9-18-17-20-15(22(3)10-7-5-2)14-16(21-17)23(12-19-14)11-13(24)25/h6-13,16,18H,1-5,14-15H2,(H,34,35)(H2,28,30,31,32);7-9,11-12,15H,5-6,10,13-14H2,1-4H3,(H,30,31)(H,25,26,27);14H,5-13H2,1-4H3,(H,28,29);12H,4-11H2,1-3H3,(H,24,25)(H,18,20,21)
InChIKeyODOSCGYNOCAHKR-UHFFFAOYSA-N
MW1726.05 g/mol
LogP15.47
Rot. Bonds36

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

2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid (PubChem CID 159963085) has the molecular formula C87H117FN24O13 and a molecular weight of 1726.05 g/mol. Its IUPAC name is 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid
PubChem CID159963085
Molecular FormulaC87H117FN24O13
Molecular Weight1726.05 g/mol
Exact Mass1724.92
IUPAC Name2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid
SMILESCCCCCN(C(=O)OC(C)(C)C)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(N(C)CCCC)c2ncn(CC(=O)O)c2n1.O=C(O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H27FN6O2.C23H30N6O4.C21H32N6O5.C17H28N6O2/c27-20-10-12-21(13-11-20)30-24-23-25(33(16-29-23)15-22(34)35)32-26(31-24)28-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18;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;1-5-6-7-8-27(20(30)32-21(2,3)4)19-23-17(25-9-11-31-12-10-25)16-18(24-19)26(14-22-16)13-15(28)29;1-4-6-8-9-18-17-20-15(22(3)10-7-5-2)14-16(21-17)23(12-19-14)11-13(24)25/h6-13,16,18H,1-5,14-15H2,(H,34,35)(H2,28,30,31,32);7-9,11-12,15H,5-6,10,13-14H2,1-4H3,(H,30,31)(H,25,26,27);14H,5-13H2,1-4H3,(H,28,29);12H,4-11H2,1-3H3,(H,24,25)(H,18,20,21)
InChIKeyODOSCGYNOCAHKR-UHFFFAOYSA-N
XLogP15.47
TPSA446.51 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds36
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001726.05
LogP ≤ 515.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

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-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid with MolForge

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Launch Full Analysis

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
1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one
CID 90775981
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid
CID 123738268
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
2-[2-(cyclobutylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;N,N-dimethyl-2-[[3-[7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-pyridinyl]amino]acetamide;2-[2-(2-ethoxyethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(1-methoxypropan-2-ylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159604929
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
9-[[4-[5-(1,1-difluoroethyl)-3-methyl-3H-pyrrol-2-yl]-2-fluorophenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
CID 160592389
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
1-[4-[4-[[6-Amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid
CID 161113366
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

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-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-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-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid (CID 159963085) is 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-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-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-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-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid is CCCCCN(C(=O)OC(C)(C)C)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(N(C)CCCC)c2ncn(CC(=O)O)c2n1.O=C(O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
The InChIKey is ODOSCGYNOCAHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2.C23H30N6O4.C21H32N6O5.C17H28N6O2/c27-20-10-12-21(13-11-20)30-24-23-25(33(16-29-23)15-22(34)35)32-26(31-24)28-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18;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;1-5-6-7-8-27(20(30)32-21(2,3)4)19-23-17(25-9-11-31-12-10-25)16-18(24-19)26(14-22-16)13-15(28)29;1-4-6-8-9-18-17-20-15(22(3)10-7-5-2)14-16(21-17)23(12-19-14)11-13(24)25/h6-13,16,18H,1-5,14-15H2,(H,34,35)(H2,28,30,31,32);7-9,11-12,15H,5-6,10,13-14H2,1-4H3,(H,30,31)(H,25,26,27);14H,5-13H2,1-4H3,(H,28,29);12H,4-11H2,1-3H3,(H,24,25)(H,18,20,21).
What are the key properties of 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid has a molecular weight of 1726.05 g/mol, XLogP of 15.47, 36 rotatable bonds, 8 hydrogen bond donors, and 31 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-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid is sourced from PubChem (CID 159963085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).