1-[4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-methylpropan-1-one

C28H35N9O3 — CID 59605545

About 1-[4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 59605545) has the molecular formula C28H35N9O3 and a molecular weight of 545.65 g/mol. Its IUPAC name is 1-[4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-methylpropan-1-one
• PubChem CID: 59605545
• Molecular Formula: C28H35N9O3
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.29
• IUPAC Name: 1-[4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-methylpropan-1-one
• SMILES: CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCN(C(=O)C(C)C)CC3)n(C)c2n1
• InChI: InChI=1S/C28H35N9O3/c1-5-21-29-19-8-6-7-9-20(19)37(21)28-31-23-22(24(32-28)34-14-16-40-17-15-34)30-25(33(23)4)27(39)36-12-10-35(11-13-36)26(38)18(2)3/h6-9,18H,5,10-17H2,1-4H3
• InChIKey: ZHKNTULXFJMDCF-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 114.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-methylpropan-1-one (CID 59605545) is 1-[4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-methylpropan-1-one.

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

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

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

The InChIKey is ZHKNTULXFJMDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O3/c1-5-21-29-19-8-6-7-9-20(19)37(21)28-31-23-22(24(32-28)34-14-16-40-17-15-34)30-25(33(23)4)27(39)36-12-10-35(11-13-36)26(38)18(2)3/h6-9,18H,5,10-17H2,1-4H3.

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

1-[4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 545.65 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 59605545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).