4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde

C25H29N9O3 — CID 59605713

About 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde

4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde (PubChem CID 59605713) has the molecular formula C25H29N9O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde
• PubChem CID: 59605713
• Molecular Formula: C25H29N9O3
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.24
• IUPAC Name: 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde
• SMILES: CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCN(C=O)CC3)n(C)c2n1
• InChI: InChI=1S/C25H29N9O3/c1-3-19-26-17-6-4-5-7-18(17)34(19)25-28-21-20(22(29-25)32-12-14-37-15-13-32)27-23(30(21)2)24(36)33-10-8-31(16-35)9-11-33/h4-7,16H,3,8-15H2,1-2H3
• InChIKey: LXIFOJKIEFTHGR-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 114.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde?

The IUPAC name of 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde (CID 59605713) is 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde.

What is the SMILES notation for 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde?

The canonical SMILES for 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCN(C=O)CC3)n(C)c2n1.

What is the InChIKey of 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde?

The InChIKey is LXIFOJKIEFTHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O3/c1-3-19-26-17-6-4-5-7-18(17)34(19)25-28-21-20(22(29-25)32-12-14-37-15-13-32)27-23(30(21)2)24(36)33-10-8-31(16-35)9-11-33/h4-7,16H,3,8-15H2,1-2H3.

What are the key properties of 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde?

4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 503.57 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 59605713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).