9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde

C21H23N7O2 — CID 86648270

IUPAC9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde
SMILESCC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C=O)n(C)c2n1
InChIInChI=1S/C21H23N7O2/c1-13(2)18-22-14-6-4-5-7-15(14)28(18)21-24-19-17(23-16(12-29)26(19)3)20(25-21)27-8-10-30-11-9-27/h4-7,12-13H,8-11H2,1-3H3
InChIKeyYTYXDXQTHSLKDE-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.47
Rot. Bonds4

About 9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde

9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde (PubChem CID 86648270) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde.

Molecular Properties

Compound Name9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde
PubChem CID86648270
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde
SMILESCC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C=O)n(C)c2n1
InChIInChI=1S/C21H23N7O2/c1-13(2)18-22-14-6-4-5-7-15(14)28(18)21-24-19-17(23-16(12-29)26(19)3)20(25-21)27-8-10-30-11-9-27/h4-7,12-13H,8-11H2,1-3H3
InChIKeyYTYXDXQTHSLKDE-UHFFFAOYSA-N
XLogP2.47
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[8-(azetidin-3-yloxy)-9-methyl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 56645872
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
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
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
(1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol
CID 123474978
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine
CID 59605664
4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde
CID 59605713
2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide
CID 59605997
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine
CID 69087746
2,2-dimethyl-N-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]propan-1-amine
CID 59606075
2-[1-[[2-[2-(1-methoxyethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 67492428
1-[4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-methylpropan-1-one
CID 59605545

Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde?
The IUPAC name of 9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde (CID 86648270) is 9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde.
What is the SMILES notation for 9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde?
The canonical SMILES for 9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde is CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C=O)n(C)c2n1.
What is the InChIKey of 9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde?
The InChIKey is YTYXDXQTHSLKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-13(2)18-22-14-6-4-5-7-15(14)28(18)21-24-19-17(23-16(12-29)26(19)3)20(25-21)27-8-10-30-11-9-27/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde?
9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde has a molecular weight of 405.46 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde is sourced from PubChem (CID 86648270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).