[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone

C27H32N8O3 — CID 58054355

IUPAC[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C(=O)C4(C)CC4)C3)n(C)c2n1
InChIInChI=1S/C27H32N8O3/c1-4-20-28-18-7-5-6-8-19(18)35(20)25-30-22-21(23(31-25)33-11-13-37-14-12-33)29-26(32(22)3)38-17-15-34(16-17)24(36)27(2)9-10-27/h5-8,17H,4,9-16H2,1-3H3
InChIKeyAUWKVHOEDXNYTL-UHFFFAOYSA-N
MW516.61 g/mol
LogP2.49
Rot. Bonds6

About [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone

[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone (PubChem CID 58054355) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone.

Molecular Properties

Compound Name[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone
PubChem CID58054355
Molecular FormulaC27H32N8O3
Molecular Weight516.61 g/mol
Exact Mass516.26
IUPAC Name[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C(=O)C4(C)CC4)C3)n(C)c2n1
InChIInChI=1S/C27H32N8O3/c1-4-20-28-18-7-5-6-8-19(18)35(20)25-30-22-21(23(31-25)33-11-13-37-14-12-33)29-26(32(22)3)38-17-15-34(16-17)24(36)27(2)9-10-27/h5-8,17H,4,9-16H2,1-3H3
InChIKeyAUWKVHOEDXNYTL-UHFFFAOYSA-N
XLogP2.49
TPSA103.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 56646464
4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde
CID 59605713
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone
CID 59605741
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone
CID 67492732
2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide
CID 59605997
1-[4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-methylpropan-1-one
CID 59605545
2-methyl-1-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]propan-2-ol
CID 56644633
(2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide
CID 59605230
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 59605550
tert-butyl N-[1-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]cyclopropyl]carbamate
CID 59605613
(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
[(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 59605288

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone?
The IUPAC name of [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone (CID 58054355) is [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone.
What is the SMILES notation for [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone?
The canonical SMILES for [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C(=O)C4(C)CC4)C3)n(C)c2n1.
What is the InChIKey of [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone?
The InChIKey is AUWKVHOEDXNYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-4-20-28-18-7-5-6-8-19(18)35(20)25-30-22-21(23(31-25)33-11-13-37-14-12-33)29-26(32(22)3)38-17-15-34(16-17)24(36)27(2)9-10-27/h5-8,17H,4,9-16H2,1-3H3.
What are the key properties of [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone?
[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone has a molecular weight of 516.61 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone is sourced from PubChem (CID 58054355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).