4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine

C25H31N9O — CID 67492184

IUPAC4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC4CC3CN4)n(C)c2n1
InChIInChI=1S/C25H31N9O/c1-3-20-27-18-6-4-5-7-19(18)34(20)25-29-23-22(24(30-25)32-8-10-35-11-9-32)28-21(31(23)2)15-33-14-16-12-17(33)13-26-16/h4-7,16-17,26H,3,8-15H2,1-2H3
InChIKeyFONINHWQUWPKAM-UHFFFAOYSA-N
MW473.59 g/mol
LogP1.65
Rot. Bonds5

About 4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine

4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine (PubChem CID 67492184) has the molecular formula C25H31N9O and a molecular weight of 473.59 g/mol. Its IUPAC name is 4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine.

Molecular Properties

Compound Name4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
PubChem CID67492184
Molecular FormulaC25H31N9O
Molecular Weight473.59 g/mol
Exact Mass473.27
IUPAC Name4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC4CC3CN4)n(C)c2n1
InChIInChI=1S/C25H31N9O/c1-3-20-27-18-6-4-5-7-19(18)34(20)25-29-23-22(24(30-25)32-8-10-35-11-9-32)28-21(31(23)2)15-33-14-16-12-17(33)13-26-16/h4-7,16-17,26H,3,8-15H2,1-2H3
InChIKeyFONINHWQUWPKAM-UHFFFAOYSA-N
XLogP1.65
TPSA89.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-8-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]purin-6-yl]morpholine
CID 59606169
4-[8-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
CID 59605803
4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine
CID 67492376
4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine
CID 59605674
(3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine
CID 67492883
4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 90718796
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
CID 59605946
[1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 67492348
[(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 59605288
4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine
CID 59605531
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine
CID 69087746
2,6-dimethyl-4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]morpholine
CID 59605739

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine?
The IUPAC name of 4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine (CID 67492184) is 4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine.
What is the SMILES notation for 4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine?
The canonical SMILES for 4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC4CC3CN4)n(C)c2n1.
What is the InChIKey of 4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine?
The InChIKey is FONINHWQUWPKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O/c1-3-20-27-18-6-4-5-7-19(18)34(20)25-29-23-22(24(30-25)32-8-10-35-11-9-32)28-21(31(23)2)15-33-14-16-12-17(33)13-26-16/h4-7,16-17,26H,3,8-15H2,1-2H3.
What are the key properties of 4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine?
4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine has a molecular weight of 473.59 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine is sourced from PubChem (CID 67492184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).