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

C28H36N8O3 — CID 59605607

IUPAC1-[(3R)-3-methoxy-3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]piperidin-1-yl]ethanone
SMILESCO[C@]1(c2nc3c(N4CCOCC4)nc(-n4c(C(C)C)nc5ccccc54)nc3n2C)CCCN(C(C)=O)C1
InChIInChI=1S/C28H36N8O3/c1-18(2)23-29-20-9-6-7-10-21(20)36(23)27-31-24-22(25(32-27)34-13-15-39-16-14-34)30-26(33(24)4)28(38-5)11-8-12-35(17-28)19(3)37/h6-7,9-10,18H,8,11-17H2,1-5H3/t28-/m1/s1
InChIKeyOVQQZYMIJJTYFP-MUUNZHRXSA-N
MW532.65 g/mol
LogP3.15
Rot. Bonds5

About 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

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 (PubChem CID 59605607) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3R)-3-methoxy-3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]piperidin-1-yl]ethanone
PubChem CID59605607
Molecular FormulaC28H36N8O3
Molecular Weight532.65 g/mol
Exact Mass532.29
IUPAC Name1-[(3R)-3-methoxy-3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]piperidin-1-yl]ethanone
SMILESCO[C@]1(c2nc3c(N4CCOCC4)nc(-n4c(C(C)C)nc5ccccc54)nc3n2C)CCCN(C(C)=O)C1
InChIInChI=1S/C28H36N8O3/c1-18(2)23-29-20-9-6-7-10-21(20)36(23)27-31-24-22(25(32-27)34-13-15-39-16-14-34)30-26(33(24)4)28(38-5)11-8-12-35(17-28)19(3)37/h6-7,9-10,18H,8,11-17H2,1-5H3/t28-/m1/s1
InChIKeyOVQQZYMIJJTYFP-MUUNZHRXSA-N
XLogP3.15
TPSA103.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

1-[3-hydroxy-3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]piperidin-1-yl]ethanone
CID 59605370
(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
9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde
CID 86648270
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-[8-(azetidin-3-yloxy)-9-methyl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 56645872
4-[2-(2-ethylbenzimidazol-1-yl)-8-[3-methoxy-1-(oxan-4-yl)azetidin-3-yl]-9-methylpurin-6-yl]morpholine
CID 59605478
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
[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]-1-(2-hydroxy-2-methylpropyl)piperidin-3-ol
CID 59605894
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-[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)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine
CID 59605531

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@]1(c2nc3c(N4CCOCC4)nc(-n4c(C(C)C)nc5ccccc54)nc3n2C)CCCN(C(C)=O)C1.
What is the InChIKey of 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?
The InChIKey is OVQQZYMIJJTYFP-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-18(2)23-29-20-9-6-7-10-21(20)36(23)27-31-24-22(25(32-27)34-13-15-39-16-14-34)30-26(33(24)4)28(38-5)11-8-12-35(17-28)19(3)37/h6-7,9-10,18H,8,11-17H2,1-5H3/t28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 532.65 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59605607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).