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

C121H122F2N30O9 — CID 162135954

IUPAC4-[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
SMILESCC(F)(F)c1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1.Cc1cccc(-n2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1.Nc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1.O=C(CCN1CCCCC1)Nc1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1.c1ccc(Cn2cnc3c(-c4ccc5nc[nH]c5c4)nc(N4CCOCC4)nc32)cc1
InChIInChI=1S/C30H35N7O3.C24H23F2N5O2.C23H21N7O.C22H22N6O.C22H21N5O2/c38-25-6-4-5-23(19-25)27-28-29(34-30(33-27)36-15-17-40-18-16-36)37(21-31-28)20-22-7-9-24(10-8-22)32-26(39)11-14-35-12-2-1-3-13-35;1-24(25,26)18-7-5-16(6-8-18)14-31-15-27-21-20(17-3-2-4-19(32)13-17)28-23(29-22(21)31)30-9-11-33-12-10-30;1-2-4-16(5-3-1)13-30-15-26-21-20(17-6-7-18-19(12-17)25-14-24-18)27-23(28-22(21)30)29-8-10-31-11-9-29;23-18-8-4-7-17(13-18)19-20-21(26-22(25-19)27-9-11-29-12-10-27)28(15-24-20)14-16-5-2-1-3-6-16;1-15-4-2-6-17(12-15)27-14-23-20-19(16-5-3-7-18(28)13-16)24-22(25-21(20)27)26-8-10-29-11-9-26/h4-10,19,21,38H,1-3,11-18,20H2,(H,32,39);2-8,13,15,32H,9-12,14H2,1H3;1-7,12,14-15H,8-11,13H2,(H,24,25);1-8,13,15H,9-12,14,23H2;2-7,12-14,28H,8-11H2,1H3
InChIKeyZJHCEDHGYSIOPG-UHFFFAOYSA-N
MW2178.50 g/mol
LogP17.64
Rot. Bonds24

About 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

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 (PubChem CID 162135954) has the molecular formula C121H122F2N30O9 and a molecular weight of 2178.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID162135954
Molecular FormulaC121H122F2N30O9
Molecular Weight2178.50 g/mol
Exact Mass2177.00
IUPAC Name4-[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
SMILESCC(F)(F)c1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1.Cc1cccc(-n2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1.Nc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1.O=C(CCN1CCCCC1)Nc1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1.c1ccc(Cn2cnc3c(-c4ccc5nc[nH]c5c4)nc(N4CCOCC4)nc32)cc1
InChIInChI=1S/C30H35N7O3.C24H23F2N5O2.C23H21N7O.C22H22N6O.C22H21N5O2/c38-25-6-4-5-23(19-25)27-28-29(34-30(33-27)36-15-17-40-18-16-36)37(21-31-28)20-22-7-9-24(10-8-22)32-26(39)11-14-35-12-2-1-3-13-35;1-24(25,26)18-7-5-16(6-8-18)14-31-15-27-21-20(17-3-2-4-19(32)13-17)28-23(29-22(21)31)30-9-11-33-12-10-30;1-2-4-16(5-3-1)13-30-15-26-21-20(17-6-7-18-19(12-17)25-14-24-18)27-23(28-22(21)30)29-8-10-31-11-9-29;23-18-8-4-7-17(13-18)19-20-21(26-22(25-19)27-9-11-29-12-10-27)28(15-24-20)14-16-5-2-1-3-6-16;1-15-4-2-6-17(12-15)27-14-23-20-19(16-5-3-7-18(28)13-16)24-22(25-21(20)27)26-8-10-29-11-9-26/h4-10,19,21,38H,1-3,11-18,20H2,(H,32,39);2-8,13,15,32H,9-12,14H2,1H3;1-7,12,14-15H,8-11,13H2,(H,24,25);1-8,13,15H,9-12,14,23H2;2-7,12-14,28H,8-11H2,1H3
InChIKeyZJHCEDHGYSIOPG-UHFFFAOYSA-N
XLogP17.64
TPSA428.08 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds24
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002178.50
LogP ≤ 517.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze 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 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
N-(1H-benzimidazol-2-ylmethyl)-2-(4,4-difluoropiperidin-1-yl)-9-(3-methylphenyl)purin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(3-phenylphenyl)purin-6-amine;N-(1,3-benzodioxol-5-ylmethyl)-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine
CID 159931006
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-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
4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one
CID 123274749
bis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol
CID 123311520
3-[9-(1-butylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]phenol;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-N-phenylacetamide;4-[6-(1H-inden-4-yl)-9-piperidin-4-ylpurin-2-yl]morpholine
CID 123384119
4-[9-benzyl-6-(1H-indol-6-yl)purin-2-yl]morpholine;3-[9-[(2,6-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 123637067
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
tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;3-[9-(1-butylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]phenol;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-N-phenylacetamide;4-[6-(1H-inden-4-yl)-9-piperidin-4-ylpurin-2-yl]morpholine
CID 123799480
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;3-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]phenol
CID 123819187
4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol
CID 123828189

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)(F)c1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1.Cc1cccc(-n2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1.Nc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1.O=C(CCN1CCCCC1)Nc1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1.c1ccc(Cn2cnc3c(-c4ccc5nc[nH]c5c4)nc(N4CCOCC4)nc32)cc1.
What is the InChIKey of 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?
The InChIKey is ZJHCEDHGYSIOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3.C24H23F2N5O2.C23H21N7O.C22H22N6O.C22H21N5O2/c38-25-6-4-5-23(19-25)27-28-29(34-30(33-27)36-15-17-40-18-16-36)37(21-31-28)20-22-7-9-24(10-8-22)32-26(39)11-14-35-12-2-1-3-13-35;1-24(25,26)18-7-5-16(6-8-18)14-31-15-27-21-20(17-3-2-4-19(32)13-17)28-23(29-22(21)31)30-9-11-33-12-10-30;1-2-4-16(5-3-1)13-30-15-26-21-20(17-6-7-18-19(12-17)25-14-24-18)27-23(28-22(21)30)29-8-10-31-11-9-29;23-18-8-4-7-17(13-18)19-20-21(26-22(25-19)27-9-11-29-12-10-27)28(15-24-20)14-16-5-2-1-3-6-16;1-15-4-2-6-17(12-15)27-14-23-20-19(16-5-3-7-18(28)13-16)24-22(25-21(20)27)26-8-10-29-11-9-26/h4-10,19,21,38H,1-3,11-18,20H2,(H,32,39);2-8,13,15,32H,9-12,14H2,1H3;1-7,12,14-15H,8-11,13H2,(H,24,25);1-8,13,15H,9-12,14,23H2;2-7,12-14,28H,8-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 2178.50 g/mol, XLogP of 17.64, 24 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162135954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).