2-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol

C27H36N8O2 — CID 59605488

IUPAC2-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2[nH]c(CN3CCC(C(C)(C)O)CC3)nc2n1
InChIInChI=1S/C27H36N8O2/c1-4-22-28-19-7-5-6-8-20(19)35(22)26-31-24-23(25(32-26)34-13-15-37-16-14-34)29-21(30-24)17-33-11-9-18(10-12-33)27(2,3)36/h5-8,18,36H,4,9-17H2,1-3H3,(H,29,30,31,32)
InChIKeyWEZQILVZKONHBW-UHFFFAOYSA-N
MW504.64 g/mol
LogP3.07
Rot. Bonds6

About 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol

2-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 59605488) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
PubChem CID59605488
Molecular FormulaC27H36N8O2
Molecular Weight504.64 g/mol
Exact Mass504.30
IUPAC Name2-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2[nH]c(CN3CCC(C(C)(C)O)CC3)nc2n1
InChIInChI=1S/C27H36N8O2/c1-4-22-28-19-7-5-6-8-20(19)35(22)26-31-24-23(25(32-26)34-13-15-37-16-14-34)29-21(30-24)17-33-11-9-18(10-12-33)27(2,3)36/h5-8,18,36H,4,9-17H2,1-3H3,(H,29,30,31,32)
InChIKeyWEZQILVZKONHBW-UHFFFAOYSA-N
XLogP3.07
TPSA108.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-({2-[2-(Dimethylamino)-1h-Benzimidazol-1-Yl]-9-Methyl-6-(Morpholin-4-Yl)-9h-Purin-8-Yl}methyl)piperidin-4-Yl]propan-2-Ol
CID 59605870
N-((6,7-Difluoro-1H-benzo[d]imidazol-2-yl)methyl)-9-(3-fluorophenyl)-2-morpholino-9H-purin-6-amine
CID 60196195
4-(8-((4-tert-butylpiperazin-1-yl)methyl)-2-(2-ethyl-1H-benzo[d]imidazol-1-yl)-9-methyl-9H-purin-6-yl)morpholine
CID 59605803
2-(1-((5-(2-ethyl-1H-benzo[d]imidazol-1-yl)-7-morpholinothiazolo[5,4-d]pyrimidin-2-yl)methyl)piperidin-4-yl)propan-2-ol
CID 59606142
2-(1-((2-(2-ethyl-1H-benzo[d]imidazol-1-yl)-9-methyl-6-morpholino-9H-purin-8-yl)methyl)piperidin-4-yl)propan-2-ol
CID 49834576
2-(1-((2-(2-cyclopropyl-1H-benzo[d]imidazol-1-yl)-9-methyl-6-morpholino-9H-purin-8-yl)methyl)piperidin-4-yl)propan-2-ol
CID 49834577
2-(1-((9-methyl-6-morpholino-2-(2-(tetrahydrofuran-2-yl)-1H-benzo[d]imidazol-1-yl)-9H-purin-8-yl)methyl)piperidin-4-yl)propan-2-ol
CID 59605243
2-(1-((2-(2-isopropyl-1H-benzo[d]imidazol-1-yl)-9-methyl-6-morpholino-9H-purin-8-yl)methyl)piperidin-4-yl)propan-2-ol
CID 59605264
2-(1-((9-methyl-6-morpholino-2-(2-morpholino-1H-benzo[d]imidazol-1-yl)-9H-purin-8-yl)methyl)piperidin-4-yl)propan-2-ol
CID 59605669
2-(1-((5-(2-ethyl-1H-benzo[d]imidazol-1-yl)-7-morpholinothiazolo[4,5-d]pyrimidin-2-yl)methyl)piperidin-4-yl)propan-2-ol
CID 59605672
2-[1-[[2-(2-Ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59606002
2-[4-[[2-(2-Ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide
CID 59606100

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol (CID 59605488) is 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2[nH]c(CN3CCC(C(C)(C)O)CC3)nc2n1.
What is the InChIKey of 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The InChIKey is WEZQILVZKONHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-4-22-28-19-7-5-6-8-20(19)35(22)26-31-24-23(25(32-26)34-13-15-37-16-14-34)29-21(30-24)17-33-11-9-18(10-12-33)27(2,3)36/h5-8,18,36H,4,9-17H2,1-3H3,(H,29,30,31,32).
What are the key properties of 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
2-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 504.64 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 59605488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).