2-hydroxy-2-methyl-1-[3-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propan-1-one

C26H32N8O3 — CID 59605209

IUPAC2-hydroxy-2-methyl-1-[3-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propan-1-one
SMILESCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CC3CN(C(=O)C(C)(C)O)C3)n(C)c2n1
InChIInChI=1S/C26H32N8O3/c1-16-27-18-7-5-6-8-19(18)34(16)25-29-22-21(23(30-25)32-9-11-37-12-10-32)28-20(31(22)4)13-17-14-33(15-17)24(35)26(2,3)36/h5-8,17,36H,9-15H2,1-4H3
InChIKeyFRRPOVHJWBBARK-UHFFFAOYSA-N
MW504.60 g/mol
LogP1.62
Rot. Bonds5

About 2-hydroxy-2-methyl-1-[3-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propan-1-one

2-hydroxy-2-methyl-1-[3-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propan-1-one (PubChem CID 59605209) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-1-[3-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-hydroxy-2-methyl-1-[3-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propan-1-one
PubChem CID59605209
Molecular FormulaC26H32N8O3
Molecular Weight504.60 g/mol
Exact Mass504.26
IUPAC Name2-hydroxy-2-methyl-1-[3-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propan-1-one
SMILESCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CC3CN(C(=O)C(C)(C)O)C3)n(C)c2n1
InChIInChI=1S/C26H32N8O3/c1-16-27-18-7-5-6-8-19(18)34(16)25-29-22-21(23(30-25)32-9-11-37-12-10-32)28-20(31(22)4)13-17-14-33(15-17)24(35)26(2,3)36/h5-8,17,36H,9-15H2,1-4H3
InChIKeyFRRPOVHJWBBARK-UHFFFAOYSA-N
XLogP1.62
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide
CID 59605260
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-4-ylmethyl)purin-6-yl]morpholine
CID 59605636
(2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide
CID 59605230
2,2-dimethyl-N-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]propan-1-amine
CID 59606075
4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 90718796
N-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide
CID 59605896
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine
CID 69087746
(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
2,6-dimethyl-4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]morpholine
CID 59605739
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
CID 59605946
2-hydroxy-2-methyl-1-[3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-yl-3a,7a-dihydrobenzimidazol-1-yl)purin-8-yl]methyl]azetidin-1-yl]propan-1-one
CID 69087816
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine
CID 59605664

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-1-[3-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propan-1-one?
The IUPAC name of 2-hydroxy-2-methyl-1-[3-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propan-1-one (CID 59605209) is 2-hydroxy-2-methyl-1-[3-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propan-1-one.
What is the SMILES notation for 2-hydroxy-2-methyl-1-[3-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propan-1-one?
The canonical SMILES for 2-hydroxy-2-methyl-1-[3-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propan-1-one is Cc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CC3CN(C(=O)C(C)(C)O)C3)n(C)c2n1.
What is the InChIKey of 2-hydroxy-2-methyl-1-[3-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propan-1-one?
The InChIKey is FRRPOVHJWBBARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-16-27-18-7-5-6-8-19(18)34(16)25-29-22-21(23(30-25)32-9-11-37-12-10-32)28-20(31(22)4)13-17-14-33(15-17)24(35)26(2,3)36/h5-8,17,36H,9-15H2,1-4H3.
What are the key properties of 2-hydroxy-2-methyl-1-[3-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propan-1-one?
2-hydroxy-2-methyl-1-[3-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propan-1-one has a molecular weight of 504.60 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-1-[3-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 59605209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).