(2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one

C26H32N8O4 — CID 59605392

IUPAC(2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(OC)CN(C(=O)[C@H](C)O)C3)n(C)c2n1
InChIInChI=1S/C26H32N8O4/c1-5-19-27-17-8-6-7-9-18(17)34(19)25-29-21-20(22(30-25)32-10-12-38-13-11-32)28-24(31(21)3)26(37-4)14-33(15-26)23(36)16(2)35/h6-9,16,35H,5,10-15H2,1-4H3/t16-/m0/s1
InChIKeyNOFHGCKYQFUAQI-INIZCTEOSA-N
MW520.59 g/mol
LogP1.17
Rot. Bonds6

About (2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 59605392) has the molecular formula C26H32N8O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is (2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one
PubChem CID59605392
Molecular FormulaC26H32N8O4
Molecular Weight520.59 g/mol
Exact Mass520.25
IUPAC Name(2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(OC)CN(C(=O)[C@H](C)O)C3)n(C)c2n1
InChIInChI=1S/C26H32N8O4/c1-5-19-27-17-8-6-7-9-18(17)34(19)25-29-21-20(22(30-25)32-10-12-38-13-11-32)28-24(31(21)3)26(37-4)14-33(15-26)23(36)16(2)35/h6-9,16,35H,5,10-15H2,1-4H3/t16-/m0/s1
InChIKeyNOFHGCKYQFUAQI-INIZCTEOSA-N
XLogP1.17
TPSA123.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one with MolForge

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Related Compounds

4-[2-(2-ethylbenzimidazol-1-yl)-8-[3-methoxy-1-(oxan-4-yl)azetidin-3-yl]-9-methylpurin-6-yl]morpholine
CID 59605478
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
1-[4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-methylpropan-1-one
CID 59605545
1-[(3R)-3-methoxy-3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]piperidin-1-yl]ethanone
CID 59605607
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
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone
CID 59605741
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
4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde
CID 59605713
[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-hydroxypiperidin-1-yl]methanesulfinic acid
CID 174731948
[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone
CID 58054355
3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-1-(2-hydroxy-2-methylpropyl)piperidin-3-ol
CID 59605894

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (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) is (2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(OC)CN(C(=O)[C@H](C)O)C3)n(C)c2n1.
What is the InChIKey of (2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is NOFHGCKYQFUAQI-INIZCTEOSA-N. The full InChI is InChI=1S/C26H32N8O4/c1-5-19-27-17-8-6-7-9-18(17)34(19)25-29-21-20(22(30-25)32-10-12-38-13-11-32)28-24(31(21)3)26(37-4)14-33(15-26)23(36)16(2)35/h6-9,16,35H,5,10-15H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one?
(2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 520.59 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 59605392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).