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

C26H32N8O3 — CID 56645254

IUPAC1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-2-methylpropan-1-one
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C(=O)C(C)C)C3)n(C)c2n1
InChIInChI=1S/C26H32N8O3/c1-5-20-27-18-8-6-7-9-19(18)34(20)25-29-22-21(23(30-25)32-10-12-36-13-11-32)28-26(31(22)4)37-17-14-33(15-17)24(35)16(2)3/h6-9,16-17H,5,10-15H2,1-4H3
InChIKeyKDXGIMDDVFVVKU-UHFFFAOYSA-N
MW504.60 g/mol
LogP2.35
Rot. Bonds6

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

1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-2-methylpropan-1-one (PubChem CID 56645254) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-2-methylpropan-1-one
PubChem CID56645254
Molecular FormulaC26H32N8O3
Molecular Weight504.60 g/mol
Exact Mass504.26
IUPAC Name1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-2-methylpropan-1-one
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C(=O)C(C)C)C3)n(C)c2n1
InChIInChI=1S/C26H32N8O3/c1-5-20-27-18-8-6-7-9-19(18)34(20)25-29-22-21(23(30-25)32-10-12-36-13-11-32)28-26(31(22)4)37-17-14-33(15-17)24(35)16(2)3/h6-9,16-17H,5,10-15H2,1-4H3
InChIKeyKDXGIMDDVFVVKU-UHFFFAOYSA-N
XLogP2.35
TPSA103.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

CID 56644424
CID 56644424
2-[1-({2-[2-(Dimethylamino)-1h-Benzimidazol-1-Yl]-9-Methyl-6-(Morpholin-4-Yl)-9h-Purin-8-Yl}methyl)piperidin-4-Yl]propan-2-Ol
CID 59605870
4-[3-[[2-(2-Ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]thiane 1,1-dioxide
CID 49787183
1-(3-((2-(2-ethyl-1H-benzo[d]imidazol-1-yl)-9-methyl-6-morpholino-9H-purin-8-yl)methyl)azetidin-1-yl)-2-methylpropan-1-one
CID 59605535
2-(4-(2-(2-ethyl-1H-benzo[d]imidazol-1-yl)-9-methyl-6-morpholino-9H-purine-8-carbonyl)piperazin-1-yl)-2-methylpropanamide
CID 59605730
4-(8-((4-tert-butylpiperazin-1-yl)methyl)-2-(2-ethyl-1H-benzo[d]imidazol-1-yl)-9-methyl-9H-purin-6-yl)morpholine
CID 59605803
N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-N,9-dimethyl-6-morpholin-4-ylpurin-8-amine
CID 71819543
1-[3-[[2-(2-Ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]amino]azetidin-1-yl]-2-methylpropan-1-one
CID 71819545
4-(4-Acetylpiperazin-1-yl)-2-(2-difluoromethylbenzimidazol-1-yl)-6-morpholino-1,3,5-triazine
CID 11955205
2-(1-((2-(2-ethyl-1H-benzo[d]imidazol-1-yl)-9-methyl-6-morpholino-9H-purin-8-yl)methyl)piperidin-4-yl)propan-2-ol
CID 49834576
2-(1-((2-(2-cyclopropyl-1H-benzo[d]imidazol-1-yl)-9-methyl-6-morpholino-9H-purin-8-yl)methyl)piperidin-4-yl)propan-2-ol
CID 49834577
2-(1-((2-(2-isopropyl-1H-benzo[d]imidazol-1-yl)-9-methyl-6-morpholino-9H-purin-8-yl)methyl)piperidin-4-yl)propan-2-ol
CID 59605264

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-2-methylpropan-1-one (CID 56645254) is 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-2-methylpropan-1-one is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C(=O)C(C)C)C3)n(C)c2n1.
What is the InChIKey of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-2-methylpropan-1-one?
The InChIKey is KDXGIMDDVFVVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-5-20-27-18-8-6-7-9-19(18)34(20)25-29-22-21(23(30-25)32-10-12-36-13-11-32)28-26(31(22)4)37-17-14-33(15-17)24(35)16(2)3/h6-9,16-17H,5,10-15H2,1-4H3.
What are the key properties of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-2-methylpropan-1-one?
1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-2-methylpropan-1-one has a molecular weight of 504.60 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 56645254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).