4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine

C27H36N8O — CID 59605664

IUPAC4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine
SMILESCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(CC(C)C)C3)n(C)c2n1
InChIInChI=1S/C27H36N8O/c1-18(2)15-20-9-10-33(16-20)17-23-29-24-25(32(23)4)30-27(31-26(24)34-11-13-36-14-12-34)35-19(3)28-21-7-5-6-8-22(21)35/h5-8,18,20H,9-17H2,1-4H3
InChIKeyLCDSWQRROBBOEA-UHFFFAOYSA-N
MW488.64 g/mol
LogP3.72
Rot. Bonds6

About 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine

4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine (PubChem CID 59605664) has the molecular formula C27H36N8O and a molecular weight of 488.64 g/mol. Its IUPAC name is 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine
PubChem CID59605664
Molecular FormulaC27H36N8O
Molecular Weight488.64 g/mol
Exact Mass488.30
IUPAC Name4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine
SMILESCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(CC(C)C)C3)n(C)c2n1
InChIInChI=1S/C27H36N8O/c1-18(2)15-20-9-10-33(16-20)17-23-29-24-25(32(23)4)30-27(31-26(24)34-11-13-36-14-12-34)35-19(3)28-21-7-5-6-8-22(21)35/h5-8,18,20H,9-17H2,1-4H3
InChIKeyLCDSWQRROBBOEA-UHFFFAOYSA-N
XLogP3.72
TPSA77.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 90718796
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine
CID 69087746
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-[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-(piperidin-4-ylmethyl)purin-6-yl]morpholine
CID 59605636
[4-methyl-1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]methanol
CID 59605214
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
(1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol
CID 123474978
(2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide
CID 59605260
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
(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

Frequently Asked Questions

What is the IUPAC name of 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine?
The IUPAC name of 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine (CID 59605664) is 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine.
What is the SMILES notation for 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine?
The canonical SMILES for 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine is Cc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(CC(C)C)C3)n(C)c2n1.
What is the InChIKey of 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine?
The InChIKey is LCDSWQRROBBOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O/c1-18(2)15-20-9-10-33(16-20)17-23-29-24-25(32(23)4)30-27(31-26(24)34-11-13-36-14-12-34)35-19(3)28-21-7-5-6-8-22(21)35/h5-8,18,20H,9-17H2,1-4H3.
What are the key properties of 4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine?
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine has a molecular weight of 488.64 g/mol, XLogP of 3.72, 6 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-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine is sourced from PubChem (CID 59605664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).