4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine

C26H33N9O2 — CID 59605946

About 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine

4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine (PubChem CID 59605946) has the molecular formula C26H33N9O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine.

Molecular Properties

• Compound Name: 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
• PubChem CID: 59605946
• Molecular Formula: C26H33N9O2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.28
• IUPAC Name: 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
• SMILES: Cc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC(N4CCOCC4)C3)n(C)c2n1
• InChI: InChI=1S/C26H33N9O2/c1-18-27-20-5-3-4-6-21(20)35(18)26-29-24-23(25(30-26)34-9-13-37-14-10-34)28-22(31(24)2)17-32-15-19(16-32)33-7-11-36-12-8-33/h3-6,19H,7-17H2,1-2H3
• InChIKey: RZFTWEXJPRMSMX-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 89.60 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine?

The IUPAC name of 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine (CID 59605946) is 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine.

What is the SMILES notation for 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine?

The canonical SMILES for 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine is Cc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC(N4CCOCC4)C3)n(C)c2n1.

What is the InChIKey of 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine?

The InChIKey is RZFTWEXJPRMSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O2/c1-18-27-20-5-3-4-6-21(20)35(18)26-29-24-23(25(30-26)34-9-13-37-14-10-34)28-22(31(24)2)17-32-15-19(16-32)33-7-11-36-12-8-33/h3-6,19H,7-17H2,1-2H3.

What are the key properties of 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine?

4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine has a molecular weight of 503.61 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine is sourced from PubChem (CID 59605946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).