4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine

C24H30N8O — CID 69087746

IUPAC4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine
SMILESCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCCCC3)n(C)c2n1
InChIInChI=1S/C24H30N8O/c1-17-25-18-8-4-5-9-19(18)32(17)24-27-22-21(23(28-24)31-12-14-33-15-13-31)26-20(29(22)2)16-30-10-6-3-7-11-30/h4-5,8-9H,3,6-7,10-16H2,1-2H3
InChIKeyCOQXCEXPRXZVOU-UHFFFAOYSA-N
MW446.56 g/mol
LogP2.83
Rot. Bonds4

About 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine

4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine (PubChem CID 69087746) has the molecular formula C24H30N8O and a molecular weight of 446.56 g/mol. Its IUPAC name is 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine
PubChem CID69087746
Molecular FormulaC24H30N8O
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine
SMILESCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCCCC3)n(C)c2n1
InChIInChI=1S/C24H30N8O/c1-17-25-18-8-4-5-9-19(18)32(17)24-27-22-21(23(28-24)31-12-14-33-15-13-31)26-20(29(22)2)16-30-10-6-3-7-11-30/h4-5,8-9H,3,6-7,10-16H2,1-2H3
InChIKeyCOQXCEXPRXZVOU-UHFFFAOYSA-N
XLogP2.83
TPSA77.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
2,6-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-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
CID 59605946
[4-methyl-1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]methanol
CID 59605214
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine
CID 59605664
4-[8-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
CID 59605803
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
2,2-dimethyl-N-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]propan-1-amine
CID 59606075
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-4-ylmethyl)purin-6-yl]morpholine
CID 59605636
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-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol
CID 90898026

Frequently Asked Questions

What is the IUPAC name of 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine?
The IUPAC name of 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine (CID 69087746) is 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine.
What is the SMILES notation for 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine?
The canonical SMILES for 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine is Cc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCCCC3)n(C)c2n1.
What is the InChIKey of 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine?
The InChIKey is COQXCEXPRXZVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O/c1-17-25-18-8-4-5-9-19(18)32(17)24-27-22-21(23(28-24)31-12-14-33-15-13-31)26-20(29(22)2)16-30-10-6-3-7-11-30/h4-5,8-9H,3,6-7,10-16H2,1-2H3.
What are the key properties of 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine?
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine has a molecular weight of 446.56 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine is sourced from PubChem (CID 69087746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).