4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine

C24H28N8O — CID 90718796

IUPAC4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
SMILESCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC4CC4C3)n(C)c2n1
InChIInChI=1S/C24H28N8O/c1-15-25-18-5-3-4-6-19(18)32(15)24-27-22-21(23(28-24)31-7-9-33-10-8-31)26-20(29(22)2)14-30-12-16-11-17(16)13-30/h3-6,16-17H,7-14H2,1-2H3
InChIKeyFDOTUYXNKXUKHN-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.30
Rot. Bonds4

About 4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine

4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine (PubChem CID 90718796) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
PubChem CID90718796
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
SMILESCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC4CC4C3)n(C)c2n1
InChIInChI=1S/C24H28N8O/c1-15-25-18-5-3-4-6-19(18)32(15)24-27-22-21(23(28-24)31-7-9-33-10-8-31)26-20(29(22)2)14-30-12-16-11-17(16)13-30/h3-6,16-17H,7-14H2,1-2H3
InChIKeyFDOTUYXNKXUKHN-UHFFFAOYSA-N
XLogP2.30
TPSA77.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine
CID 69087746
4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 67492671
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
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-4-ylmethyl)purin-6-yl]morpholine
CID 59605636
4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
CID 59606135
N-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-amine
CID 151579272
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-[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 4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine?
The IUPAC name of 4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine (CID 90718796) is 4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine.
What is the SMILES notation for 4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine?
The canonical SMILES for 4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine is Cc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC4CC4C3)n(C)c2n1.
What is the InChIKey of 4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine?
The InChIKey is FDOTUYXNKXUKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-15-25-18-5-3-4-6-19(18)32(15)24-27-22-21(23(28-24)31-7-9-33-10-8-31)26-20(29(22)2)14-30-12-16-11-17(16)13-30/h3-6,16-17H,7-14H2,1-2H3.
What are the key properties of 4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine?
4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine has a molecular weight of 444.54 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine is sourced from PubChem (CID 90718796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).