2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid

C75H96N18O16 — CID 157486732

IUPAC2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Oc2cccc([N+](=O)[O-])c2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C29H38N6O5.C23H28N6O7.C23H30N6O4/c1-29(2,3)40-28(38)35(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)27-31-25(33-13-15-39-16-14-33)24-26(32-27)34(19-30-24)18-23(36)37;1-5-6-7-11-28(22(32)36-23(2,3)4)21-25-19-18(24-14-27(19)13-17(30)31)20(26-21)35-16-10-8-9-15(12-16)29(33)34;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/h9-12,19,21H,4-8,13-18H2,1-3H3,(H,36,37);8-10,12,14H,5-7,11,13H2,1-4H3,(H,30,31);7-9,11-12,15H,5-6,10,13-14H2,1-4H3,(H,30,31)(H,25,26,27)
InChIKeyBWUMKOCCTQHTMU-UHFFFAOYSA-N
MW1505.70 g/mol
LogP13.87
Rot. Bonds26

About 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid

2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid (PubChem CID 157486732) has the molecular formula C75H96N18O16 and a molecular weight of 1505.70 g/mol. Its IUPAC name is 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid
PubChem CID157486732
Molecular FormulaC75H96N18O16
Molecular Weight1505.70 g/mol
Exact Mass1504.73
IUPAC Name2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Oc2cccc([N+](=O)[O-])c2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C29H38N6O5.C23H28N6O7.C23H30N6O4/c1-29(2,3)40-28(38)35(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)27-31-25(33-13-15-39-16-14-33)24-26(32-27)34(19-30-24)18-23(36)37;1-5-6-7-11-28(22(32)36-23(2,3)4)21-25-19-18(24-14-27(19)13-17(30)31)20(26-21)35-16-10-8-9-15(12-16)29(33)34;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/h9-12,19,21H,4-8,13-18H2,1-3H3,(H,36,37);8-10,12,14H,5-7,11,13H2,1-4H3,(H,30,31);7-9,11-12,15H,5-6,10,13-14H2,1-4H3,(H,30,31)(H,25,26,27)
InChIKeyBWUMKOCCTQHTMU-UHFFFAOYSA-N
XLogP13.87
TPSA408.19 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001505.70
LogP ≤ 513.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid with MolForge

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Related Compounds

2-(2-((4-cyclohexylbenzyl)amino)-6-(3-nitrophenoxy)-9H-purin-9-yl)acetic acid
CID 53320438
2-(2-((4-cyclohexylbenzyl)amino)-6-(4-nitrophenoxy)-9H-purin-9-yl)acetic acid
CID 53316471
Ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate
CID 71770208
1-[3-[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
CID 69299160
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid
CID 56595751
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid
CID 56595800
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetate
CID 56595894
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate
CID 56595895
2-[6-(Cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid
CID 157058967
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate
CID 157244453
2-[6-[Benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid
CID 157317871
2-[6-(Benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid
CID 157320113

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-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)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-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid (CID 157486732) is 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)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-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)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-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid is CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Oc2cccc([N+](=O)[O-])c2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid?
The InChIKey is BWUMKOCCTQHTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O5.C23H28N6O7.C23H30N6O4/c1-29(2,3)40-28(38)35(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)27-31-25(33-13-15-39-16-14-33)24-26(32-27)34(19-30-24)18-23(36)37;1-5-6-7-11-28(22(32)36-23(2,3)4)21-25-19-18(24-14-27(19)13-17(30)31)20(26-21)35-16-10-8-9-15(12-16)29(33)34;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/h9-12,19,21H,4-8,13-18H2,1-3H3,(H,36,37);8-10,12,14H,5-7,11,13H2,1-4H3,(H,30,31);7-9,11-12,15H,5-6,10,13-14H2,1-4H3,(H,30,31)(H,25,26,27).
What are the key properties of 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid?
2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid has a molecular weight of 1505.70 g/mol, XLogP of 13.87, 26 rotatable bonds, 4 hydrogen bond donors, and 27 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-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid is sourced from PubChem (CID 157486732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).