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

C29H40N8O2 — CID 59605429

IUPAC2-[1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-[(3R)-3-methylmorpholin-4-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIInChI=1S/C29H40N8O2/c1-6-23-30-21-9-7-8-10-22(21)37(23)28-32-26-25(27(33-28)36-15-16-39-18-19(36)2)31-24(34(26)5)17-35-13-11-20(12-14-35)29(3,4)38/h7-10,19-20,38H,6,11-18H2,1-5H3/t19-/m1/s1
InChIKeyGIDCMWWYIQMURH-LJQANCHMSA-N
MW532.69 g/mol
LogP3.47
Rot. Bonds6

About 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

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 (PubChem CID 59605429) has the molecular formula C29H40N8O2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-[(3R)-3-methylmorpholin-4-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
PubChem CID59605429
Molecular FormulaC29H40N8O2
Molecular Weight532.69 g/mol
Exact Mass532.33
IUPAC Name2-[1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-[(3R)-3-methylmorpholin-4-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIInChI=1S/C29H40N8O2/c1-6-23-30-21-9-7-8-10-22(21)37(23)28-32-26-25(27(33-28)36-15-16-39-18-19(36)2)31-24(34(26)5)17-35-13-11-20(12-14-35)29(3,4)38/h7-10,19-20,38H,6,11-18H2,1-5H3/t19-/m1/s1
InChIKeyGIDCMWWYIQMURH-LJQANCHMSA-N
XLogP3.47
TPSA97.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[[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-[[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-[[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
4-[8-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
CID 59605803
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
[(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 59605288
(3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine
CID 67492883
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-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine
CID 67492376
4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine
CID 59605674

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1.
What is the InChIKey of 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?
The InChIKey is GIDCMWWYIQMURH-LJQANCHMSA-N. The full InChI is InChI=1S/C29H40N8O2/c1-6-23-30-21-9-7-8-10-22(21)37(23)28-32-26-25(27(33-28)36-15-16-39-18-19(36)2)31-24(34(26)5)17-35-13-11-20(12-14-35)29(3,4)38/h7-10,19-20,38H,6,11-18H2,1-5H3/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 532.69 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59605429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).