3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one

C92H89FN20O8 — CID 123645421

IUPAC3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1.OCc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1.Oc1cc(F)cc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1
InChIInChI=1S/C25H25N5O2.C23H23N5O2.C22H20FN5O2.C22H21N5O2/c1-18(31)14-20-8-5-9-21(15-20)22-23-24(28-25(27-22)29-10-12-32-13-11-29)30(17-26-23)16-19-6-3-2-4-7-19;29-15-18-7-4-8-19(13-18)20-21-22(26-23(25-20)27-9-11-30-12-10-27)28(16-24-21)14-17-5-2-1-3-6-17;23-17-10-16(11-18(29)12-17)19-20-21(26-22(25-19)27-6-8-30-9-7-27)28(14-24-20)13-15-4-2-1-3-5-15;28-18-8-4-7-17(13-18)19-20-21(25-22(24-19)26-9-11-29-12-10-26)27(15-23-20)14-16-5-2-1-3-6-16/h2-9,15,17H,10-14,16H2,1H3;1-8,13,16,29H,9-12,14-15H2;1-5,10-12,14,29H,6-9,13H2;1-8,13,15,28H,9-12,14H2
InChIKeyHVGBVFIUFPLHMN-UHFFFAOYSA-N
MW1621.85 g/mol
LogP12.69
Rot. Bonds19

About 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one

3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one (PubChem CID 123645421) has the molecular formula C92H89FN20O8 and a molecular weight of 1621.85 g/mol. Its IUPAC name is 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one
PubChem CID123645421
Molecular FormulaC92H89FN20O8
Molecular Weight1621.85 g/mol
Exact Mass1620.72
IUPAC Name3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1.OCc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1.Oc1cc(F)cc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1
InChIInChI=1S/C25H25N5O2.C23H23N5O2.C22H20FN5O2.C22H21N5O2/c1-18(31)14-20-8-5-9-21(15-20)22-23-24(28-25(27-22)29-10-12-32-13-11-29)30(17-26-23)16-19-6-3-2-4-7-19;29-15-18-7-4-8-19(13-18)20-21-22(26-23(25-20)27-9-11-30-12-10-27)28(16-24-21)14-17-5-2-1-3-6-17;23-17-10-16(11-18(29)12-17)19-20-21(26-22(25-19)27-6-8-30-9-7-27)28(14-24-20)13-15-4-2-1-3-5-15;28-18-8-4-7-17(13-18)19-20-21(25-22(24-19)26-9-11-29-12-10-26)27(15-23-20)14-16-5-2-1-3-6-16/h2-9,15,17H,10-14,16H2,1H3;1-8,13,16,29H,9-12,14-15H2;1-5,10-12,14,29H,6-9,13H2;1-8,13,15,28H,9-12,14H2
InChIKeyHVGBVFIUFPLHMN-UHFFFAOYSA-N
XLogP12.69
TPSA302.04 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds19
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001621.85
LogP ≤ 512.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Analyze 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one with MolForge

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Related Compounds

3-[9-[(3-Fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 58102462
3-[9-[(3,5-Dimethoxyphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenol;methyl 4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzoate;3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol
CID 159278740
4-[6-(3H-benzimidazol-5-yl)-9-benzylpurin-2-yl]morpholine;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)aniline;3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;N-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide;3-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]phenol
CID 162135954
1-[4-Ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one
CID 167543555
Bis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone
CID 87260832
3-[9-[2-[3-[9-(2-Methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 91188953
3-(9-Cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[[3-[(methyl-methylidene-oxo-lambda6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-9-prop-2-ynylpurin-6-yl)phenol
CID 123135909
4-[9-benzyl-6-(1H-inden-4-yl)purin-2-yl]morpholine;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone;4-[6-(1H-inden-4-yl)-9-(2-methoxyethyl)purin-2-yl]morpholine;4-[6-(1H-inden-4-yl)-9-(1-phenylethyl)purin-2-yl]morpholine
CID 123135964
3-(9-butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol;4-[9-butan-2-yl-6-(1H-isoindol-4-yl)purin-2-yl]morpholine;4-[6-(1H-inden-4-yl)-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine;4-[6-(1H-inden-4-yl)-9-(oxolan-3-yl)purin-2-yl]morpholine
CID 123152281
3-[9-[(3-Methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;bis(3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol);[3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenyl]methyl formate
CID 123208444
tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate
CID 123225682
3-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol;1-[4-[6-(1H-inden-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[6-(1H-inden-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 123232827

Frequently Asked Questions

What is the IUPAC name of 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one?
The IUPAC name of 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one (CID 123645421) is 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one.
What is the SMILES notation for 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one?
The canonical SMILES for 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one is CC(=O)Cc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1.OCc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1.Oc1cc(F)cc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1.
What is the InChIKey of 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one?
The InChIKey is HVGBVFIUFPLHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2.C23H23N5O2.C22H20FN5O2.C22H21N5O2/c1-18(31)14-20-8-5-9-21(15-20)22-23-24(28-25(27-22)29-10-12-32-13-11-29)30(17-26-23)16-19-6-3-2-4-7-19;29-15-18-7-4-8-19(13-18)20-21-22(26-23(25-20)27-9-11-30-12-10-27)28(16-24-21)14-17-5-2-1-3-6-17;23-17-10-16(11-18(29)12-17)19-20-21(26-22(25-19)27-6-8-30-9-7-27)28(14-24-20)13-15-4-2-1-3-5-15;28-18-8-4-7-17(13-18)19-20-21(25-22(24-19)26-9-11-29-12-10-26)27(15-23-20)14-16-5-2-1-3-6-16/h2-9,15,17H,10-14,16H2,1H3;1-8,13,16,29H,9-12,14-15H2;1-5,10-12,14,29H,6-9,13H2;1-8,13,15,28H,9-12,14H2.
What are the key properties of 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one?
3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one has a molecular weight of 1621.85 g/mol, XLogP of 12.69, 19 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one is sourced from PubChem (CID 123645421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).