ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate

C112H143ClN22O16 — CID 157173258

About ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate

ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate (PubChem CID 157173258) has the molecular formula C112H143ClN22O16 and a molecular weight of 2088.97 g/mol. Its IUPAC name is ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate
• PubChem CID: 157173258
• Molecular Formula: C112H143ClN22O16
• Molecular Weight: 2088.97 g/mol
• Exact Mass: 2087.07
• IUPAC Name: ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate
• SMILES: CCCCCN(C(=O)OC(C)(C)C)c1nc(NCC(C)C)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.CCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Oc3ccccc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
• InChI: InChI=1S/C34H42N6O4.C33H39N5O5.C23H38N6O4.C22H24ClN5O3/c1-5-43-28(41)22-39-23-36-29-30(35-20-24-12-8-6-9-13-24)37-32(38-31(29)39)40(33(42)44-34(2,3)4)21-25-16-18-27(19-17-25)26-14-10-7-11-15-26;1-5-41-27(39)21-37-22-34-28-29(37)35-31(36-30(28)42-26-14-10-7-11-15-26)38(32(40)43-33(2,3)4)20-23-16-18-25(19-17-23)24-12-8-6-9-13-24;1-8-10-11-12-29(22(31)33-23(5,6)7)21-26-19(24-13-16(3)4)18-20(27-21)28(15-25-18)14-17(30)32-9-2;1-2-31-17(29)12-28-13-24-18-19(23)25-22(26-20(18)28)27-21(30)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h6,8-9,12-13,16-19,23,26H,5,7,10-11,14-15,20-22H2,1-4H3,(H,35,37,38);7,10-11,14-19,22,24H,5-6,8-9,12-13,20-21H2,1-4H3;15-16H,8-14H2,1-7H3,(H,24,26,27);8-11,13-14H,2-7,12H2,1H3,(H,25,26,27,30)
• InChIKey: ANSHRTPLCTYMBO-UHFFFAOYSA-N
• XLogP: 22.89
• TPSA: 430.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 36
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2088.97
LogP ≤ 5	22.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

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 ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate?

The IUPAC name of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate (CID 157173258) is ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate.

What is the SMILES notation for ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate?

The canonical SMILES for ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate is CCCCCN(C(=O)OC(C)(C)C)c1nc(NCC(C)C)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.CCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Oc3ccccc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.

What is the InChIKey of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate?

The InChIKey is ANSHRTPLCTYMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O4.C33H39N5O5.C23H38N6O4.C22H24ClN5O3/c1-5-43-28(41)22-39-23-36-29-30(35-20-24-12-8-6-9-13-24)37-32(38-31(29)39)40(33(42)44-34(2,3)4)21-25-16-18-27(19-17-25)26-14-10-7-11-15-26;1-5-41-27(39)21-37-22-34-28-29(37)35-31(36-30(28)42-26-14-10-7-11-15-26)38(32(40)43-33(2,3)4)20-23-16-18-25(19-17-23)24-12-8-6-9-13-24;1-8-10-11-12-29(22(31)33-23(5,6)7)21-26-19(24-13-16(3)4)18-20(27-21)28(15-25-18)14-17(30)32-9-2;1-2-31-17(29)12-28-13-24-18-19(23)25-22(26-20(18)28)27-21(30)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h6,8-9,12-13,16-19,23,26H,5,7,10-11,14-15,20-22H2,1-4H3,(H,35,37,38);7,10-11,14-19,22,24H,5-6,8-9,12-13,20-21H2,1-4H3;15-16H,8-14H2,1-7H3,(H,24,26,27);8-11,13-14H,2-7,12H2,1H3,(H,25,26,27,30).

What are the key properties of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate?

ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate has a molecular weight of 2088.97 g/mol, XLogP of 22.89, 36 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate is sourced from PubChem (CID 157173258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).