2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid

C91H134N24O16 — CID 157497741

IUPAC2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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(N(C)CC)c2ncn(CC(=O)OCC)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(NCCC(C)C)c2ncn(CC(=O)O)c2n1.CN(Cc1ccco1)c1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C26H30N6O3.2C22H36N6O4.C21H32N6O5/c1-31(15-21-8-5-13-35-21)24-23-25(32(17-28-23)16-22(33)34)30-26(29-24)27-14-18-9-11-20(12-10-18)19-6-3-2-4-7-19;1-8-11-12-13-28(21(30)32-22(4,5)6)20-24-18(26(7)9-2)17-19(25-20)27(15-23-17)14-16(29)31-10-3;1-7-8-9-12-28(21(31)32-22(4,5)6)20-25-18(23-11-10-15(2)3)17-19(26-20)27(14-24-17)13-16(29)30;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/h5,8-13,17,19H,2-4,6-7,14-16H2,1H3,(H,33,34)(H,27,29,30);15H,8-14H2,1-7H3;14-15H,7-13H2,1-6H3,(H,29,30)(H,23,25,26);14H,5-13H2,1-4H3,(H,28,29)
InChIKeyBYAMBZKTYGWQTN-UHFFFAOYSA-N
MW1820.22 g/mol
LogP15.56
Rot. Bonds38

About 2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid

2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid (PubChem CID 157497741) has the molecular formula C91H134N24O16 and a molecular weight of 1820.22 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid
PubChem CID157497741
Molecular FormulaC91H134N24O16
Molecular Weight1820.22 g/mol
Exact Mass1819.04
IUPAC Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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(N(C)CC)c2ncn(CC(=O)OCC)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(NCCC(C)C)c2ncn(CC(=O)O)c2n1.CN(Cc1ccco1)c1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C26H30N6O3.2C22H36N6O4.C21H32N6O5/c1-31(15-21-8-5-13-35-21)24-23-25(32(17-28-23)16-22(33)34)30-26(29-24)27-14-18-9-11-20(12-10-18)19-6-3-2-4-7-19;1-8-11-12-13-28(21(30)32-22(4,5)6)20-24-18(26(7)9-2)17-19(25-20)27(15-23-17)14-16(29)31-10-3;1-7-8-9-12-28(21(31)32-22(4,5)6)20-25-18(23-11-10-15(2)3)17-19(26-20)27(14-24-17)13-16(29)30;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/h5,8-13,17,19H,2-4,6-7,14-16H2,1H3,(H,33,34)(H,27,29,30);15H,8-14H2,1-7H3;14-15H,7-13H2,1-6H3,(H,29,30)(H,23,25,26);14H,5-13H2,1-4H3,(H,28,29)
InChIKeyBYAMBZKTYGWQTN-UHFFFAOYSA-N
XLogP15.56
TPSA457.37 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds38
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001820.22
LogP ≤ 515.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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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Related Compounds

2-(2-((4-cyclohexylbenzyl)amino)-6-((furan-2-ylmethyl)amino)-9H-purin-9-yl)acetic acid
CID 53317804
2-(2-((4-cyclohexylbenzyl)amino)-6-((furan-2-ylmethyl)(methyl)amino)-9H-purin-9-yl)acetic acid
CID 53317805
Ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate
CID 71770075
[2-[2-[(4-Cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 71770333
Acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate
CID 71770462
N-(furan-2-ylmethyl)-5H-cyclopenta[d]pyrimidin-4-amine;N-(furan-2-ylmethyl)-9-methylpurin-6-amine;6-N-(furan-2-ylmethyl)-2-N-methyl-7H-purine-2,6-diamine;N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7H-purin-6-amine;N-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 159984627
N-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 162055386
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid
CID 56595844
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid
CID 56596384
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate
CID 56596480
N-(furan-2-ylmethyl)-4-phenyl-N-(7H-purin-6-yl)butanamide;[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] 4-phenylbutanoate
CID 67269253
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate
CID 70651953

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid (CID 157497741) is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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(N(C)CC)c2ncn(CC(=O)OCC)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(NCCC(C)C)c2ncn(CC(=O)O)c2n1.CN(Cc1ccco1)c1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
The InChIKey is BYAMBZKTYGWQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3.2C22H36N6O4.C21H32N6O5/c1-31(15-21-8-5-13-35-21)24-23-25(32(17-28-23)16-22(33)34)30-26(29-24)27-14-18-9-11-20(12-10-18)19-6-3-2-4-7-19;1-8-11-12-13-28(21(30)32-22(4,5)6)20-24-18(26(7)9-2)17-19(25-20)27(15-23-17)14-16(29)31-10-3;1-7-8-9-12-28(21(31)32-22(4,5)6)20-25-18(23-11-10-15(2)3)17-19(26-20)27(14-24-17)13-16(29)30;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/h5,8-13,17,19H,2-4,6-7,14-16H2,1H3,(H,33,34)(H,27,29,30);15H,8-14H2,1-7H3;14-15H,7-13H2,1-6H3,(H,29,30)(H,23,25,26);14H,5-13H2,1-4H3,(H,28,29).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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 1820.22 g/mol, XLogP of 15.56, 38 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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 157497741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).