4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoic acid;[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-(4-methylpiperazin-1-yl)methanone;2,6-dichloro-7H-purine;methane;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]ethyl]benzoate;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoate;methyl 4-(2-bromoethyl)benzoate;methyl 4-[2-(2,6-dichloropurin-9-yl)ethyl]benzoate

C124H131BrCl5N41O14 — CID 161449393

About 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoic acid;[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-(4-methylpiperazin-1-yl)methanone;2,6-dichloro-7H-purine;methane;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]ethyl]benzoate;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoate;methyl 4-(2-bromoethyl)benzoate;methyl 4-[2-(2,6-dichloropurin-9-yl)ethyl]benzoate

4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoic acid;[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-(4-methylpiperazin-1-yl)methanone;2,6-dichloro-7H-purine;methane;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]ethyl]benzoate;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoate;methyl 4-(2-bromoethyl)benzoate;methyl 4-[2-(2,6-dichloropurin-9-yl)ethyl]benzoate (PubChem CID 161449393) has the molecular formula C124H131BrCl5N41O14 and a molecular weight of 2676.85 g/mol. Its IUPAC name is 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoic acid;[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-(4-methylpiperazin-1-yl)methanone;2,6-dichloro-7H-purine;methane;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]ethyl]benzoate;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoate;methyl 4-(2-bromoethyl)benzoate;methyl 4-[2-(2,6-dichloropurin-9-yl)ethyl]benzoate.

Molecular Properties

• Compound Name: 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoic acid;[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-(4-methylpiperazin-1-yl)methanone;2,6-dichloro-7H-purine;methane;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]ethyl]benzoate;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoate;methyl 4-(2-bromoethyl)benzoate;methyl 4-[2-(2,6-dichloropurin-9-yl)ethyl]benzoate
• PubChem CID: 161449393
• Molecular Formula: C124H131BrCl5N41O14
• Molecular Weight: 2676.85 g/mol
• Exact Mass: 2671.84
• IUPAC Name: 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoic acid;[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-(4-methylpiperazin-1-yl)methanone;2,6-dichloro-7H-purine;methane;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]ethyl]benzoate;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoate;methyl 4-(2-bromoethyl)benzoate;methyl 4-[2-(2,6-dichloropurin-9-yl)ethyl]benzoate
• SMILES: C.C.C.CN1CCN(C(=O)c2ccc(CCn3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)cc2)CC1.COC(=O)c1ccc(CCBr)cc1.COC(=O)c1ccc(CCn2cnc3c(-c4cnc(N)nc4)nc(Cl)nc32)cc1.COC(=O)c1ccc(CCn2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)cc1.COC(=O)c1ccc(CCn2cnc3c(Cl)nc(Cl)nc32)cc1.Clc1nc(Cl)c2[nH]cnc2n1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCc2ccc(C(=O)O)cc2)cn1
• InChI: InChI=1S/C27H32N10O2.C23H24N8O3.C22H22N8O3.C19H16ClN7O2.C15H12Cl2N4O2.C10H11BrO2.C5H2Cl2N4.3CH4/c1-34-8-10-35(11-9-34)25(38)20-4-2-19(3-5-20)6-7-37-18-31-23-22(21-16-29-26(28)30-17-21)32-27(33-24(23)37)36-12-14-39-15-13-36;1-33-21(32)16-4-2-15(3-5-16)6-7-31-14-27-19-18(17-12-25-22(24)26-13-17)28-23(29-20(19)31)30-8-10-34-11-9-30;23-21-24-11-16(12-25-21)17-18-19(28-22(27-17)29-7-9-33-10-8-29)30(13-26-18)6-5-14-1-3-15(4-2-14)20(31)32;1-29-17(28)12-4-2-11(3-5-12)6-7-27-10-24-15-14(25-18(20)26-16(15)27)13-8-22-19(21)23-9-13;1-23-14(22)10-4-2-9(3-5-10)6-7-21-8-18-11-12(16)19-15(17)20-13(11)21;1-13-10(12)9-4-2-8(3-5-9)6-7-11;6-3-2-4(9-1-8-2)11-5(7)10-3;;;/h2-5,16-18H,6-15H2,1H3,(H2,28,29,30);2-5,12-14H,6-11H2,1H3,(H2,24,25,26);1-4,11-13H,5-10H2,(H,31,32)(H2,23,24,25);2-5,8-10H,6-7H2,1H3,(H2,21,22,23);2-5,8H,6-7H2,1H3;2-5H,6-7H2,1H3;1H,(H,8,9,10,11);3*1H4
• InChIKey: WAICJKMYLPERCV-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 683.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 52
• Rotatable Bonds: 30
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2676.85
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoic acid;[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-(4-methylpiperazin-1-yl)methanone;2,6-dichloro-7H-purine;methane;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]ethyl]benzoate;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoate;methyl 4-(2-bromoethyl)benzoate;methyl 4-[2-(2,6-dichloropurin-9-yl)ethyl]benzoate?

The IUPAC name of 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoic acid;[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-(4-methylpiperazin-1-yl)methanone;2,6-dichloro-7H-purine;methane;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]ethyl]benzoate;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoate;methyl 4-(2-bromoethyl)benzoate;methyl 4-[2-(2,6-dichloropurin-9-yl)ethyl]benzoate (CID 161449393) is 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoic acid;[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-(4-methylpiperazin-1-yl)methanone;2,6-dichloro-7H-purine;methane;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]ethyl]benzoate;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoate;methyl 4-(2-bromoethyl)benzoate;methyl 4-[2-(2,6-dichloropurin-9-yl)ethyl]benzoate.

What is the SMILES notation for 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoic acid;[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-(4-methylpiperazin-1-yl)methanone;2,6-dichloro-7H-purine;methane;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]ethyl]benzoate;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoate;methyl 4-(2-bromoethyl)benzoate;methyl 4-[2-(2,6-dichloropurin-9-yl)ethyl]benzoate?

The canonical SMILES for 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoic acid;[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-(4-methylpiperazin-1-yl)methanone;2,6-dichloro-7H-purine;methane;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]ethyl]benzoate;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoate;methyl 4-(2-bromoethyl)benzoate;methyl 4-[2-(2,6-dichloropurin-9-yl)ethyl]benzoate is C.C.C.CN1CCN(C(=O)c2ccc(CCn3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)cc2)CC1.COC(=O)c1ccc(CCBr)cc1.COC(=O)c1ccc(CCn2cnc3c(-c4cnc(N)nc4)nc(Cl)nc32)cc1.COC(=O)c1ccc(CCn2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)cc1.COC(=O)c1ccc(CCn2cnc3c(Cl)nc(Cl)nc32)cc1.Clc1nc(Cl)c2[nH]cnc2n1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCc2ccc(C(=O)O)cc2)cn1.

What is the InChIKey of 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoic acid;[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-(4-methylpiperazin-1-yl)methanone;2,6-dichloro-7H-purine;methane;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]ethyl]benzoate;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoate;methyl 4-(2-bromoethyl)benzoate;methyl 4-[2-(2,6-dichloropurin-9-yl)ethyl]benzoate?

The InChIKey is WAICJKMYLPERCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O2.C23H24N8O3.C22H22N8O3.C19H16ClN7O2.C15H12Cl2N4O2.C10H11BrO2.C5H2Cl2N4.3CH4/c1-34-8-10-35(11-9-34)25(38)20-4-2-19(3-5-20)6-7-37-18-31-23-22(21-16-29-26(28)30-17-21)32-27(33-24(23)37)36-12-14-39-15-13-36;1-33-21(32)16-4-2-15(3-5-16)6-7-31-14-27-19-18(17-12-25-22(24)26-13-17)28-23(29-20(19)31)30-8-10-34-11-9-30;23-21-24-11-16(12-25-21)17-18-19(28-22(27-17)29-7-9-33-10-8-29)30(13-26-18)6-5-14-1-3-15(4-2-14)20(31)32;1-29-17(28)12-4-2-11(3-5-12)6-7-27-10-24-15-14(25-18(20)26-16(15)27)13-8-22-19(21)23-9-13;1-23-14(22)10-4-2-9(3-5-10)6-7-21-8-18-11-12(16)19-15(17)20-13(11)21;1-13-10(12)9-4-2-8(3-5-9)6-7-11;6-3-2-4(9-1-8-2)11-5(7)10-3;;;/h2-5,16-18H,6-15H2,1H3,(H2,28,29,30);2-5,12-14H,6-11H2,1H3,(H2,24,25,26);1-4,11-13H,5-10H2,(H,31,32)(H2,23,24,25);2-5,8-10H,6-7H2,1H3,(H2,21,22,23);2-5,8H,6-7H2,1H3;2-5H,6-7H2,1H3;1H,(H,8,9,10,11);3*1H4.

What are the key properties of 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoic acid;[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-(4-methylpiperazin-1-yl)methanone;2,6-dichloro-7H-purine;methane;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]ethyl]benzoate;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoate;methyl 4-(2-bromoethyl)benzoate;methyl 4-[2-(2,6-dichloropurin-9-yl)ethyl]benzoate?

4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoic acid;[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-(4-methylpiperazin-1-yl)methanone;2,6-dichloro-7H-purine;methane;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]ethyl]benzoate;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoate;methyl 4-(2-bromoethyl)benzoate;methyl 4-[2-(2,6-dichloropurin-9-yl)ethyl]benzoate has a molecular weight of 2676.85 g/mol, XLogP of 16.40, 30 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoic acid;[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-(4-methylpiperazin-1-yl)methanone;2,6-dichloro-7H-purine;methane;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]ethyl]benzoate;methyl 4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]benzoate;methyl 4-(2-bromoethyl)benzoate;methyl 4-[2-(2,6-dichloropurin-9-yl)ethyl]benzoate is sourced from PubChem (CID 161449393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).