N-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide

C29H39N9O2 — CID 59605896

IUPACN-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)C1CCN(Cc2nc3c(N4CCOCC4)nc(-n4c(C)nc5ccccc54)nc3n2C)CC1
InChIInChI=1S/C29H39N9O2/c1-19-30-22-8-6-7-9-23(22)38(19)28-32-26-25(27(33-28)37-14-16-40-17-15-37)31-24(35(26)5)18-36-12-10-21(11-13-36)29(3,4)34-20(2)39/h6-9,21H,10-18H2,1-5H3,(H,34,39)
InChIKeyDZDLFHXIRZKACL-UHFFFAOYSA-N
MW545.69 g/mol
LogP2.97
Rot. Bonds6

About N-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide

N-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide (PubChem CID 59605896) has the molecular formula C29H39N9O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is N-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide
PubChem CID59605896
Molecular FormulaC29H39N9O2
Molecular Weight545.69 g/mol
Exact Mass545.32
IUPAC NameN-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)C1CCN(Cc2nc3c(N4CCOCC4)nc(-n4c(C)nc5ccccc54)nc3n2C)CC1
InChIInChI=1S/C29H39N9O2/c1-19-30-22-8-6-7-9-23(22)38(19)28-32-26-25(27(33-28)37-14-16-40-17-15-37)31-24(35(26)5)18-36-12-10-21(11-13-36)29(3,4)34-20(2)39/h6-9,21H,10-18H2,1-5H3,(H,34,39)
InChIKeyDZDLFHXIRZKACL-UHFFFAOYSA-N
XLogP2.97
TPSA106.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine
CID 69087746
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
4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 67492671
4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 90718796
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-[[9-methyl-6-morpholin-4-yl-2-(2-propylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605215
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
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine
CID 59605664
[4-methyl-1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]methanol
CID 59605214
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide?
The IUPAC name of 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) is N-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide.
What is the SMILES notation for N-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide?
The canonical SMILES for N-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide is CC(=O)NC(C)(C)C1CCN(Cc2nc3c(N4CCOCC4)nc(-n4c(C)nc5ccccc54)nc3n2C)CC1.
What is the InChIKey of N-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide?
The InChIKey is DZDLFHXIRZKACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N9O2/c1-19-30-22-8-6-7-9-23(22)38(19)28-32-26-25(27(33-28)37-14-16-40-17-15-37)31-24(35(26)5)18-36-12-10-21(11-13-36)29(3,4)34-20(2)39/h6-9,21H,10-18H2,1-5H3,(H,34,39).
What are the key properties of N-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide?
N-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide has a molecular weight of 545.69 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide is sourced from PubChem (CID 59605896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).