4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine

C22H25FN8O — CID 59605531

IUPAC4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(F)CNC3)n(C)c2n1
InChIInChI=1S/C22H25FN8O/c1-3-16-25-14-6-4-5-7-15(14)31(16)21-27-18-17(19(28-21)30-8-10-32-11-9-30)26-20(29(18)2)22(23)12-24-13-22/h4-7,24H,3,8-13H2,1-2H3
InChIKeyXIIKIYITRRFUMP-UHFFFAOYSA-N
MW436.50 g/mol
LogP1.87
Rot. Bonds4

About 4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine

4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine (PubChem CID 59605531) has the molecular formula C22H25FN8O and a molecular weight of 436.50 g/mol. Its IUPAC name is 4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine
PubChem CID59605531
Molecular FormulaC22H25FN8O
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(F)CNC3)n(C)c2n1
InChIInChI=1S/C22H25FN8O/c1-3-16-25-14-6-4-5-7-15(14)31(16)21-27-18-17(19(28-21)30-8-10-32-11-9-30)26-20(29(18)2)22(23)12-24-13-22/h4-7,24H,3,8-13H2,1-2H3
InChIKeyXIIKIYITRRFUMP-UHFFFAOYSA-N
XLogP1.87
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-fluoroazetidin-1-yl]-2-methylpropan-2-ol
CID 59605975
4-[2-(2-ethylbenzimidazol-1-yl)-8-[3-methoxy-1-(oxan-4-yl)azetidin-3-yl]-9-methylpurin-6-yl]morpholine
CID 59605478
[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-hydroxypiperidin-1-yl]methanesulfinic acid
CID 174731948
3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-1-(2-hydroxy-2-methylpropyl)piperidin-3-ol
CID 59605894
(2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one
CID 59605392
4-[8-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
CID 59605803
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone
CID 59605741
4-[2-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]ethyl]-2,2-dimethylmorpholine
CID 59605899
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone
CID 67492732
4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
CID 67492184
1-[4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-methylpropan-1-one
CID 59605545
1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxypiperidin-1-yl]-2-methylpropan-2-ol
CID 59606040

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine?
The IUPAC name of 4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine (CID 59605531) is 4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine.
What is the SMILES notation for 4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine?
The canonical SMILES for 4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(F)CNC3)n(C)c2n1.
What is the InChIKey of 4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine?
The InChIKey is XIIKIYITRRFUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O/c1-3-16-25-14-6-4-5-7-15(14)31(16)21-27-18-17(19(28-21)30-8-10-32-11-9-30)26-20(29(18)2)22(23)12-24-13-22/h4-7,24H,3,8-13H2,1-2H3.
What are the key properties of 4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine?
4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine has a molecular weight of 436.50 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine is sourced from PubChem (CID 59605531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).