(2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide

C26H33N9O2 — CID 59605230

About (2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide

(2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide (PubChem CID 59605230) has the molecular formula C26H33N9O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is (2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide
• PubChem CID: 59605230
• Molecular Formula: C26H33N9O2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.28
• IUPAC Name: (2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide
• SMILES: CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CC3CN([C@H](C)C(N)=O)C3)n(C)c2n1
• InChI: InChI=1S/C26H33N9O2/c1-4-20-28-18-7-5-6-8-19(18)35(20)26-30-24-22(25(31-26)33-9-11-37-12-10-33)29-21(32(24)3)13-17-14-34(15-17)16(2)23(27)36/h5-8,16-17H,4,9-15H2,1-3H3,(H2,27,36)/t16-/m1/s1
• InChIKey: HVIMLBOOLYSZPC-MRXNPFEDSA-N
• XLogP: 1.45
• TPSA: 120.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide?

The IUPAC name of (2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide (CID 59605230) is (2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide.

What is the SMILES notation for (2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide?

The canonical SMILES for (2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CC3CN([C@H](C)C(N)=O)C3)n(C)c2n1.

What is the InChIKey of (2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide?

The InChIKey is HVIMLBOOLYSZPC-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H33N9O2/c1-4-20-28-18-7-5-6-8-19(18)35(20)26-30-24-22(25(31-26)33-9-11-37-12-10-33)29-21(32(24)3)13-17-14-34(15-17)16(2)23(27)36/h5-8,16-17H,4,9-15H2,1-3H3,(H2,27,36)/t16-/m1/s1.

What are the key properties of (2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide?

(2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide has a molecular weight of 503.61 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide is sourced from PubChem (CID 59605230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).