2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate

C124H138BrFN22O20 — CID 157353021

About 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate

2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate (PubChem CID 157353021) has the molecular formula C124H138BrFN22O20 and a molecular weight of 2355.50 g/mol. Its IUPAC name is 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate.

Molecular Properties

• Compound Name: 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate
• PubChem CID: 157353021
• Molecular Formula: C124H138BrFN22O20
• Molecular Weight: 2355.50 g/mol
• Exact Mass: 2352.96
• IUPAC Name: 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2ccc(F)cc2)c2ncn(CC(=O)O)c2n1.CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2cccc(Br)c2)c2ncn(CC(=O)O)c2n1.CCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.CCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
• InChI: InChI=1S/C33H38N6O7.C31H34BrN5O5.C31H34FN5O5.C29H32N6O3/c1-5-44-27(40)20-37-21-34-28-29(37)35-31(36-30(28)45-26-17-15-25(16-18-26)39(42)43)38(32(41)46-33(2,3)4)19-22-11-13-24(14-12-22)23-9-7-6-8-10-23;1-31(2,3)42-30(40)37(17-20-12-14-22(15-13-20)21-8-5-4-6-9-21)29-34-27-26(33-19-36(27)18-25(38)39)28(35-29)41-24-11-7-10-23(32)16-24;1-31(2,3)42-30(40)37(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)29-34-27-26(33-19-36(27)18-25(38)39)28(35-29)41-24-15-13-23(32)14-16-24;1-2-38-24(36)18-35-19-31-25-26(30-17-20-9-5-3-6-10-20)32-29(33-27(25)35)34-28(37)23-15-13-22(14-16-23)21-11-7-4-8-12-21/h11-18,21,23H,5-10,19-20H2,1-4H3;7,10-16,19,21H,4-6,8-9,17-18H2,1-3H3,(H,38,39);9-16,19,21H,4-8,17-18H2,1-3H3,(H,38,39);3,5-6,9-10,13-16,19,21H,2,4,7-8,11-12,17-18H2,1H3,(H2,30,32,33,34,37)
• InChIKey: BHTIBSSERBFJKY-UHFFFAOYSA-N
• XLogP: 26.67
• TPSA: 502.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 35
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2355.50
LogP ≤ 5	26.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate?

The IUPAC name of 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate (CID 157353021) is 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate.

What is the SMILES notation for 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate?

The canonical SMILES for 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate is CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2ccc(F)cc2)c2ncn(CC(=O)O)c2n1.CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2cccc(Br)c2)c2ncn(CC(=O)O)c2n1.CCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.CCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.

What is the InChIKey of 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate?

The InChIKey is BHTIBSSERBFJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O7.C31H34BrN5O5.C31H34FN5O5.C29H32N6O3/c1-5-44-27(40)20-37-21-34-28-29(37)35-31(36-30(28)45-26-17-15-25(16-18-26)39(42)43)38(32(41)46-33(2,3)4)19-22-11-13-24(14-12-22)23-9-7-6-8-10-23;1-31(2,3)42-30(40)37(17-20-12-14-22(15-13-20)21-8-5-4-6-9-21)29-34-27-26(33-19-36(27)18-25(38)39)28(35-29)41-24-11-7-10-23(32)16-24;1-31(2,3)42-30(40)37(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)29-34-27-26(33-19-36(27)18-25(38)39)28(35-29)41-24-15-13-23(32)14-16-24;1-2-38-24(36)18-35-19-31-25-26(30-17-20-9-5-3-6-10-20)32-29(33-27(25)35)34-28(37)23-15-13-22(14-16-23)21-11-7-4-8-12-21/h11-18,21,23H,5-10,19-20H2,1-4H3;7,10-16,19,21H,4-6,8-9,17-18H2,1-3H3,(H,38,39);9-16,19,21H,4-8,17-18H2,1-3H3,(H,38,39);3,5-6,9-10,13-16,19,21H,2,4,7-8,11-12,17-18H2,1H3,(H2,30,32,33,34,37).

What are the key properties of 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate?

2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate has a molecular weight of 2355.50 g/mol, XLogP of 26.67, 35 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate is sourced from PubChem (CID 157353021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).