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

C82H104BrN23O15 — CID 157496327

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

2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate (PubChem CID 157496327) has the molecular formula C82H104BrN23O15 and a molecular weight of 1731.78 g/mol. Its IUPAC name is 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate.

Molecular Properties

• Compound Name: 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate
• PubChem CID: 157496327
• Molecular Formula: C82H104BrN23O15
• Molecular Weight: 1731.78 g/mol
• Exact Mass: 1729.73
• IUPAC Name: 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate
• SMILES: CCCCCNc1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(N)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Oc3cccc(Br)c3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
• InChI: InChI=1S/C33H38BrN5O5.C18H26N6O5.C18H22N6O2.C13H18N6O3/c1-5-42-27(40)20-38-21-35-28-29(38)36-31(37-30(28)43-26-13-9-12-25(34)18-26)39(32(41)44-33(2,3)4)19-22-14-16-24(17-15-22)23-10-7-6-8-11-23;1-5-28-12(25)10-24-11-19-13-14(23-6-8-27-9-7-23)20-16(21-15(13)24)22-17(26)29-18(2,3)4;1-2-3-7-10-19-18-22-16(21-13-8-5-4-6-9-13)15-17(23-18)24(12-20-15)11-14(25)26;1-2-22-9(20)7-19-8-15-10-11(16-13(14)17-12(10)19)18-3-5-21-6-4-18/h9,12-18,21,23H,5-8,10-11,19-20H2,1-4H3;11H,5-10H2,1-4H3,(H,20,21,22,26);4-6,8-9,12H,2-3,7,10-11H2,1H3,(H,25,26)(H2,19,21,22,23);8H,2-7H2,1H3,(H2,14,16,17)
• InChIKey: BXWJWCGPFUOJRH-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 442.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1731.78
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate?

The IUPAC name of 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate (CID 157496327) is 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate.

What is the SMILES notation for 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate?

The canonical SMILES for 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate is CCCCCNc1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(N)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Oc3cccc(Br)c3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.

What is the InChIKey of 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate?

The InChIKey is BXWJWCGPFUOJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BrN5O5.C18H26N6O5.C18H22N6O2.C13H18N6O3/c1-5-42-27(40)20-38-21-35-28-29(38)36-31(37-30(28)43-26-13-9-12-25(34)18-26)39(32(41)44-33(2,3)4)19-22-14-16-24(17-15-22)23-10-7-6-8-11-23;1-5-28-12(25)10-24-11-19-13-14(23-6-8-27-9-7-23)20-16(21-15(13)24)22-17(26)29-18(2,3)4;1-2-3-7-10-19-18-22-16(21-13-8-5-4-6-9-13)15-17(23-18)24(12-20-15)11-14(25)26;1-2-22-9(20)7-19-8-15-10-11(16-13(14)17-12(10)19)18-3-5-21-6-4-18/h9,12-18,21,23H,5-8,10-11,19-20H2,1-4H3;11H,5-10H2,1-4H3,(H,20,21,22,26);4-6,8-9,12H,2-3,7,10-11H2,1H3,(H,25,26)(H2,19,21,22,23);8H,2-7H2,1H3,(H2,14,16,17).

What are the key properties of 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate?

2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate has a molecular weight of 1731.78 g/mol, XLogP of 12.57, 27 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate is sourced from PubChem (CID 157496327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).