2-[1-[[9-methyl-2-(2-methyl-1-benzofuran-3-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol

C28H36N6O3 — CID 59606067

IUPAC2-[1-[[9-methyl-2-(2-methyl-1-benzofuran-3-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCc1oc2ccccc2c1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIInChI=1S/C28H36N6O3/c1-18-23(20-7-5-6-8-21(20)37-18)25-30-26-24(27(31-25)34-13-15-36-16-14-34)29-22(32(26)4)17-33-11-9-19(10-12-33)28(2,3)35/h5-8,19,35H,9-17H2,1-4H3
InChIKeyJDMISDXPPUBACG-UHFFFAOYSA-N
MW504.64 g/mol
LogP3.90
Rot. Bonds5

About 2-[1-[[9-methyl-2-(2-methyl-1-benzofuran-3-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol

2-[1-[[9-methyl-2-(2-methyl-1-benzofuran-3-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 59606067) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[1-[[9-methyl-2-(2-methyl-1-benzofuran-3-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[[9-methyl-2-(2-methyl-1-benzofuran-3-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
PubChem CID59606067
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name2-[1-[[9-methyl-2-(2-methyl-1-benzofuran-3-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCc1oc2ccccc2c1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIInChI=1S/C28H36N6O3/c1-18-23(20-7-5-6-8-21(20)37-18)25-30-26-24(27(31-25)34-13-15-36-16-14-34)29-22(32(26)4)17-33-11-9-19(10-12-33)28(2,3)35/h5-8,19,35H,9-17H2,1-4H3
InChIKeyJDMISDXPPUBACG-UHFFFAOYSA-N
XLogP3.90
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[[2-(1-aminoisoquinolin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605453
2-[1-[[2-(2-tert-butylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605319
2-[1-[[2-[2-(hydroxymethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605804
2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605215
2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-pyrrolidin-1-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605318
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
2-[1-[[2-[2-(2-methoxyethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605361
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
2-[1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-[(3R)-3-methylmorpholin-4-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605429
2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol
CID 59605651
4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine
CID 59603495
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 2-[1-[[9-methyl-2-(2-methyl-1-benzofuran-3-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[[9-methyl-2-(2-methyl-1-benzofuran-3-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol (CID 59606067) is 2-[1-[[9-methyl-2-(2-methyl-1-benzofuran-3-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[[9-methyl-2-(2-methyl-1-benzofuran-3-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[[9-methyl-2-(2-methyl-1-benzofuran-3-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol is Cc1oc2ccccc2c1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1.
What is the InChIKey of 2-[1-[[9-methyl-2-(2-methyl-1-benzofuran-3-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The InChIKey is JDMISDXPPUBACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-18-23(20-7-5-6-8-21(20)37-18)25-30-26-24(27(31-25)34-13-15-36-16-14-34)29-22(32(26)4)17-33-11-9-19(10-12-33)28(2,3)35/h5-8,19,35H,9-17H2,1-4H3.
What are the key properties of 2-[1-[[9-methyl-2-(2-methyl-1-benzofuran-3-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
2-[1-[[9-methyl-2-(2-methyl-1-benzofuran-3-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 504.64 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[9-methyl-2-(2-methyl-1-benzofuran-3-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 59606067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).