1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one;4-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]azetidin-3-yl]piperazin-2-one

C53H66N18O6 — CID 89426123

About 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one;4-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]azetidin-3-yl]piperazin-2-one

1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one;4-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]azetidin-3-yl]piperazin-2-one (PubChem CID 89426123) has the molecular formula C53H66N18O6 and a molecular weight of 1051.23 g/mol. Its IUPAC name is 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one;4-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]azetidin-3-yl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one;4-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]azetidin-3-yl]piperazin-2-one
• PubChem CID: 89426123
• Molecular Formula: C53H66N18O6
• Molecular Weight: 1051.23 g/mol
• Exact Mass: 1050.54
• IUPAC Name: 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one;4-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]azetidin-3-yl]piperazin-2-one
• SMILES: CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2[nH]c(CN3CC(N4CCNC(=O)C4)C3)nc2n1.CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(OC)CN(C(=O)C(C)(C)O)C3)n(C)c2n1
• InChI: InChI=1S/C27H34N8O4.C26H32N10O2/c1-6-19-28-17-9-7-8-10-18(17)35(19)25-30-21-20(22(31-25)33-11-13-39-14-12-33)29-23(32(21)4)27(38-5)15-34(16-27)24(36)26(2,3)37;1-2-21-28-18-5-3-4-6-19(18)36(21)26-31-24-23(25(32-26)34-9-11-38-12-10-34)29-20(30-24)15-33-13-17(14-33)35-8-7-27-22(37)16-35/h7-10,37H,6,11-16H2,1-5H3;3-6,17H,2,7-16H2,1H3,(H,27,37)(H,29,30,31,32)
• InChIKey: DATSETYXGPGLQF-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 243.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.23
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one;4-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]azetidin-3-yl]piperazin-2-one?

The IUPAC name of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one;4-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]azetidin-3-yl]piperazin-2-one (CID 89426123) is 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one;4-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]azetidin-3-yl]piperazin-2-one.

What is the SMILES notation for 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one;4-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]azetidin-3-yl]piperazin-2-one?

The canonical SMILES for 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one;4-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]azetidin-3-yl]piperazin-2-one is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2[nH]c(CN3CC(N4CCNC(=O)C4)C3)nc2n1.CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(OC)CN(C(=O)C(C)(C)O)C3)n(C)c2n1.

What is the InChIKey of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one;4-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]azetidin-3-yl]piperazin-2-one?

The InChIKey is DATSETYXGPGLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O4.C26H32N10O2/c1-6-19-28-17-9-7-8-10-18(17)35(19)25-30-21-20(22(31-25)33-11-13-39-14-12-33)29-23(32(21)4)27(38-5)15-34(16-27)24(36)26(2,3)37;1-2-21-28-18-5-3-4-6-19(18)36(21)26-31-24-23(25(32-26)34-9-11-38-12-10-34)29-20(30-24)15-33-13-17(14-33)35-8-7-27-22(37)16-35/h7-10,37H,6,11-16H2,1-5H3;3-6,17H,2,7-16H2,1H3,(H,27,37)(H,29,30,31,32).

What are the key properties of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one;4-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]azetidin-3-yl]piperazin-2-one?

1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one;4-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]azetidin-3-yl]piperazin-2-one has a molecular weight of 1051.23 g/mol, XLogP of 2.26, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one;4-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]azetidin-3-yl]piperazin-2-one is sourced from PubChem (CID 89426123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).