4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol

C90H88FN25O6 — CID 123943609

IUPAC4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol
SMILESCC(c1ccccc1)n1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.Cc1cc(F)cc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1.Nc1ccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)cc1N.c1ccc(Cn2cnc3c(-c4ccc5n[nH]nc5c4)nc(N4CCOCC4)nc32)cc1
InChIInChI=1S/C23H22FN5O2.C23H23N5O2.C22H20N8O.C22H23N7O/c1-15-9-16(11-18(24)10-15)13-29-14-25-21-20(17-3-2-4-19(30)12-17)26-23(27-22(21)29)28-5-7-31-8-6-28;1-16(17-6-3-2-4-7-17)28-15-24-21-20(18-8-5-9-19(29)14-18)25-23(26-22(21)28)27-10-12-30-13-11-27;1-2-4-15(5-3-1)13-30-14-23-20-19(16-6-7-17-18(12-16)27-28-26-17)24-22(25-21(20)30)29-8-10-31-11-9-29;23-17-7-6-16(12-18(17)24)19-20-21(27-22(26-19)28-8-10-30-11-9-28)29(14-25-20)13-15-4-2-1-3-5-15/h2-4,9-12,14,30H,5-8,13H2,1H3;2-9,14-16,29H,10-13H2,1H3;1-7,12,14H,8-11,13H2,(H,26,27,28);1-7,12,14H,8-11,13,23-24H2
InChIKeyMNCPEACWSDHUSA-UHFFFAOYSA-N
MW1634.86 g/mol
LogP12.37
Rot. Bonds16

About 4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol

4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol (PubChem CID 123943609) has the molecular formula C90H88FN25O6 and a molecular weight of 1634.86 g/mol. Its IUPAC name is 4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol.

Molecular Properties

Compound Name4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol
PubChem CID123943609
Molecular FormulaC90H88FN25O6
Molecular Weight1634.86 g/mol
Exact Mass1633.73
IUPAC Name4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol
SMILESCC(c1ccccc1)n1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.Cc1cc(F)cc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1.Nc1ccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)cc1N.c1ccc(Cn2cnc3c(-c4ccc5n[nH]nc5c4)nc(N4CCOCC4)nc32)cc1
InChIInChI=1S/C23H22FN5O2.C23H23N5O2.C22H20N8O.C22H23N7O/c1-15-9-16(11-18(24)10-15)13-29-14-25-21-20(17-3-2-4-19(30)12-17)26-23(27-22(21)29)28-5-7-31-8-6-28;1-16(17-6-3-2-4-7-17)28-15-24-21-20(18-8-5-9-19(29)14-18)25-23(26-22(21)28)27-10-12-30-13-11-27;1-2-4-15(5-3-1)13-30-14-23-20-19(16-6-7-17-18(12-16)27-28-26-17)24-22(25-21(20)30)29-8-10-31-11-9-29;23-17-7-6-16(12-18(17)24)19-20-21(27-22(26-19)28-8-10-30-11-9-28)29(14-25-20)13-15-4-2-1-3-5-15/h2-4,9-12,14,30H,5-8,13H2,1H3;2-9,14-16,29H,10-13H2,1H3;1-7,12,14H,8-11,13H2,(H,26,27,28);1-7,12,14H,8-11,13,23-24H2
InChIKeyMNCPEACWSDHUSA-UHFFFAOYSA-N
XLogP12.37
TPSA358.35 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001634.86
LogP ≤ 512.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol with MolForge

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Related Compounds

4-[6-(3H-benzimidazol-5-yl)-9-benzylpurin-2-yl]morpholine;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)aniline;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;3-[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol
CID 158739479
6-(3-aminophenyl)-N-phenylimidazo[1,2-a]pyrazin-8-amine;6-[3,5-bis(trifluoromethyl)phenyl]-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;2-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-ethylanilino]ethanol;N-cyclopropyl-6-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-8-amine;N-(2-methoxyethyl)-6-phenylimidazo[1,2-a]pyrazin-8-amine;4-(8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl)phenol
CID 160155743
2-cyclopropyl-3-(4-fluoro-1H-indazol-5-yl)-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazine;2-(1,1-difluoroethyl)-3-(4-fluoro-1H-indazol-5-yl)-6-[4-fluoro-3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine;4-[2-ethyl-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol;3-fluoro-4-[6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-methylimidazo[1,2-a]pyrazin-3-yl]-5-methylphenol;3-(4-fluoro-1H-indazol-5-yl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylpyrazolo[1,5-a]pyridine;3-(3-methyl-2H-indazol-5-yl)-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine
CID 161786261
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
8-[8-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166139913
CID 172917200
CID 172917200
CID 172917990
CID 172917990
5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-pyridin-3-ylpyrimidin-2-amine;3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol;3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(5-methylpyrazolidin-1-yl)phenol
CID 172938748
3-[9-[2-[3-[9-(2-Methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 91188953
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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol?
The IUPAC name of 4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol (CID 123943609) is 4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol.
What is the SMILES notation for 4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol?
The canonical SMILES for 4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol is CC(c1ccccc1)n1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.Cc1cc(F)cc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1.Nc1ccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)cc1N.c1ccc(Cn2cnc3c(-c4ccc5n[nH]nc5c4)nc(N4CCOCC4)nc32)cc1.
What is the InChIKey of 4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol?
The InChIKey is MNCPEACWSDHUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2.C23H23N5O2.C22H20N8O.C22H23N7O/c1-15-9-16(11-18(24)10-15)13-29-14-25-21-20(17-3-2-4-19(30)12-17)26-23(27-22(21)29)28-5-7-31-8-6-28;1-16(17-6-3-2-4-7-17)28-15-24-21-20(18-8-5-9-19(29)14-18)25-23(26-22(21)28)27-10-12-30-13-11-27;1-2-4-15(5-3-1)13-30-14-23-20-19(16-6-7-17-18(12-16)27-28-26-17)24-22(25-21(20)30)29-8-10-31-11-9-29;23-17-7-6-16(12-18(17)24)19-20-21(27-22(26-19)28-8-10-30-11-9-28)29(14-25-20)13-15-4-2-1-3-5-15/h2-4,9-12,14,30H,5-8,13H2,1H3;2-9,14-16,29H,10-13H2,1H3;1-7,12,14H,8-11,13H2,(H,26,27,28);1-7,12,14H,8-11,13,23-24H2.
What are the key properties of 4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol?
4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol has a molecular weight of 1634.86 g/mol, XLogP of 12.37, 16 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol is sourced from PubChem (CID 123943609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).