(1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol

C27H36N8O2 — CID 123474978

IUPAC(1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol
SMILESCC(C)CN1CC(Cc2nc3c(N4CCOCC4)nc(-n4c([C@@H](C)O)nc5ccccc54)nc3n2C)C1
InChIInChI=1S/C27H36N8O2/c1-17(2)14-33-15-19(16-33)13-22-29-23-25(32(22)4)30-27(31-26(23)34-9-11-37-12-10-34)35-21-8-6-5-7-20(21)28-24(35)18(3)36/h5-8,17-19,36H,9-16H2,1-4H3/t18-/m1/s1
InChIKeySJXHNCZXTOCMSQ-GOSISDBHSA-N
MW504.64 g/mol
LogP2.72
Rot. Bonds7

About (1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol

(1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol (PubChem CID 123474978) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is (1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol
PubChem CID123474978
Molecular FormulaC27H36N8O2
Molecular Weight504.64 g/mol
Exact Mass504.30
IUPAC Name(1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol
SMILESCC(C)CN1CC(Cc2nc3c(N4CCOCC4)nc(-n4c([C@@H](C)O)nc5ccccc54)nc3n2C)C1
InChIInChI=1S/C27H36N8O2/c1-17(2)14-33-15-19(16-33)13-22-29-23-25(32(22)4)30-27(31-26(23)34-9-11-37-12-10-34)35-21-8-6-5-7-20(21)28-24(35)18(3)36/h5-8,17-19,36H,9-16H2,1-4H3/t18-/m1/s1
InChIKeySJXHNCZXTOCMSQ-GOSISDBHSA-N
XLogP2.72
TPSA97.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol with MolForge

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Related Compounds

4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine
CID 59605664
(2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide
CID 59605230
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
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-4-ylmethyl)purin-6-yl]morpholine
CID 59605636
(2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide
CID 59605260
9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde
CID 86648270
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
4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 90718796
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine
CID 69087746
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
CID 59605946
2,6-dimethyl-4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]morpholine
CID 59605739
N-methyl-1-[9-methyl-6-morpholin-4-yl-8-[[4-(oxetan-3-yl)piperidin-1-yl]methyl]purin-2-yl]benzimidazol-2-amine
CID 59605901

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol?
The IUPAC name of (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) is (1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol?
The canonical SMILES for (1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol is CC(C)CN1CC(Cc2nc3c(N4CCOCC4)nc(-n4c([C@@H](C)O)nc5ccccc54)nc3n2C)C1.
What is the InChIKey of (1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol?
The InChIKey is SJXHNCZXTOCMSQ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-17(2)14-33-15-19(16-33)13-22-29-23-25(32(22)4)30-27(31-26(23)34-9-11-37-12-10-34)35-21-8-6-5-7-20(21)28-24(35)18(3)36/h5-8,17-19,36H,9-16H2,1-4H3/t18-/m1/s1.
What are the key properties of (1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol?
(1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol has a molecular weight of 504.64 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol is sourced from PubChem (CID 123474978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).