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

C28H36N8O3 — CID 59605478

IUPAC4-[2-(2-ethylbenzimidazol-1-yl)-8-[3-methoxy-1-(oxan-4-yl)azetidin-3-yl]-9-methylpurin-6-yl]morpholine
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(OC)CN(C4CCOCC4)C3)n(C)c2n1
InChIInChI=1S/C28H36N8O3/c1-4-22-29-20-7-5-6-8-21(20)36(22)27-31-24-23(25(32-27)34-11-15-39-16-12-34)30-26(33(24)2)28(37-3)17-35(18-28)19-9-13-38-14-10-19/h5-8,19H,4,9-18H2,1-3H3
InChIKeyRMXRVPBLJXEDHR-UHFFFAOYSA-N
MW532.65 g/mol
LogP2.44
Rot. Bonds6

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

4-[2-(2-ethylbenzimidazol-1-yl)-8-[3-methoxy-1-(oxan-4-yl)azetidin-3-yl]-9-methylpurin-6-yl]morpholine (PubChem CID 59605478) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is 4-[2-(2-ethylbenzimidazol-1-yl)-8-[3-methoxy-1-(oxan-4-yl)azetidin-3-yl]-9-methylpurin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-(2-ethylbenzimidazol-1-yl)-8-[3-methoxy-1-(oxan-4-yl)azetidin-3-yl]-9-methylpurin-6-yl]morpholine
PubChem CID59605478
Molecular FormulaC28H36N8O3
Molecular Weight532.65 g/mol
Exact Mass532.29
IUPAC Name4-[2-(2-ethylbenzimidazol-1-yl)-8-[3-methoxy-1-(oxan-4-yl)azetidin-3-yl]-9-methylpurin-6-yl]morpholine
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(OC)CN(C4CCOCC4)C3)n(C)c2n1
InChIInChI=1S/C28H36N8O3/c1-4-22-29-20-7-5-6-8-21(20)36(22)27-31-24-23(25(32-27)34-11-15-39-16-12-34)30-26(33(24)2)28(37-3)17-35(18-28)19-9-13-38-14-10-19/h5-8,19H,4,9-18H2,1-3H3
InChIKeyRMXRVPBLJXEDHR-UHFFFAOYSA-N
XLogP2.44
TPSA95.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

(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
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
4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine
CID 59605531
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-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]ethyl]-2,2-dimethylmorpholine
CID 59605899
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
3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-1-(2-hydroxy-2-methylpropyl)piperidin-3-ol
CID 59605894
1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one;4-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]azetidin-3-yl]piperazin-2-one
CID 89426123
[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-hydroxypiperidin-1-yl]methanesulfinic acid
CID 174731948
(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-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
CID 67492184

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethylbenzimidazol-1-yl)-8-[3-methoxy-1-(oxan-4-yl)azetidin-3-yl]-9-methylpurin-6-yl]morpholine?
The IUPAC name of 4-[2-(2-ethylbenzimidazol-1-yl)-8-[3-methoxy-1-(oxan-4-yl)azetidin-3-yl]-9-methylpurin-6-yl]morpholine (CID 59605478) is 4-[2-(2-ethylbenzimidazol-1-yl)-8-[3-methoxy-1-(oxan-4-yl)azetidin-3-yl]-9-methylpurin-6-yl]morpholine.
What is the SMILES notation for 4-[2-(2-ethylbenzimidazol-1-yl)-8-[3-methoxy-1-(oxan-4-yl)azetidin-3-yl]-9-methylpurin-6-yl]morpholine?
The canonical SMILES for 4-[2-(2-ethylbenzimidazol-1-yl)-8-[3-methoxy-1-(oxan-4-yl)azetidin-3-yl]-9-methylpurin-6-yl]morpholine is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(OC)CN(C4CCOCC4)C3)n(C)c2n1.
What is the InChIKey of 4-[2-(2-ethylbenzimidazol-1-yl)-8-[3-methoxy-1-(oxan-4-yl)azetidin-3-yl]-9-methylpurin-6-yl]morpholine?
The InChIKey is RMXRVPBLJXEDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-4-22-29-20-7-5-6-8-21(20)36(22)27-31-24-23(25(32-27)34-11-15-39-16-12-34)30-26(33(24)2)28(37-3)17-35(18-28)19-9-13-38-14-10-19/h5-8,19H,4,9-18H2,1-3H3.
What are the key properties of 4-[2-(2-ethylbenzimidazol-1-yl)-8-[3-methoxy-1-(oxan-4-yl)azetidin-3-yl]-9-methylpurin-6-yl]morpholine?
4-[2-(2-ethylbenzimidazol-1-yl)-8-[3-methoxy-1-(oxan-4-yl)azetidin-3-yl]-9-methylpurin-6-yl]morpholine has a molecular weight of 532.65 g/mol, XLogP of 2.44, 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)-8-[3-methoxy-1-(oxan-4-yl)azetidin-3-yl]-9-methylpurin-6-yl]morpholine is sourced from PubChem (CID 59605478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).