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

C26H33N9O3S — CID 59606169

IUPAC4-[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
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3C[C@H]4C[C@@H]3CN4S(C)(=O)=O)n(C)c2n1
InChIInChI=1S/C26H33N9O3S/c1-4-21-27-19-7-5-6-8-20(19)35(21)26-29-24-23(25(30-26)32-9-11-38-12-10-32)28-22(31(24)2)16-33-14-18-13-17(33)15-34(18)39(3,36)37/h5-8,17-18H,4,9-16H2,1-3H3/t17-,18-/m1/s1
InChIKeyKNDOIKCXDSAOHB-QZTJIDSGSA-N
MW551.68 g/mol
LogP1.32
Rot. Bonds6

About 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

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 (PubChem CID 59606169) has the molecular formula C26H33N9O3S and a molecular weight of 551.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID59606169
Molecular FormulaC26H33N9O3S
Molecular Weight551.68 g/mol
Exact Mass551.24
IUPAC Name4-[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
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3C[C@H]4C[C@@H]3CN4S(C)(=O)=O)n(C)c2n1
InChIInChI=1S/C26H33N9O3S/c1-4-21-27-19-7-5-6-8-20(19)35(21)26-29-24-23(25(30-26)32-9-11-38-12-10-32)28-22(31(24)2)16-33-14-18-13-17(33)15-34(18)39(3,36)37/h5-8,17-18H,4,9-16H2,1-3H3/t17-,18-/m1/s1
InChIKeyKNDOIKCXDSAOHB-QZTJIDSGSA-N
XLogP1.32
TPSA114.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
CID 67492184
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
[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
(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
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine
CID 69087746
(2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide
CID 59605230
4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde
CID 59605713

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3C[C@H]4C[C@@H]3CN4S(C)(=O)=O)n(C)c2n1.
What is the InChIKey of 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?
The InChIKey is KNDOIKCXDSAOHB-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H33N9O3S/c1-4-21-27-19-7-5-6-8-20(19)35(21)26-29-24-23(25(30-26)32-9-11-38-12-10-32)28-22(31(24)2)16-33-14-18-13-17(33)15-34(18)39(3,36)37/h5-8,17-18H,4,9-16H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 551.68 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59606169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).