5-[2-(3-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide

C128H138N30O9S — CID 158363229

IUPAC5-[2-(3-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide
SMILESCc1cc(NC(=O)c2cc(Oc3nc(-c4ccc(N)cc4)nc4c3ncn4C)ccc2C)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cc(Oc3nc(-c4cccc(N)c4)nc4c3ncn4C)ccc2C)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cc(Oc3nc(-c4ccoc4)nc4c3ncn4C)ccc2C)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cc(Oc3nc(-c4ccsc4)nc4c3ncn4C)ccc2C)ccc1CN1CCN(C)CC1
InChIInChI=1S/2C33H36N8O2.C31H33N7O3.C31H33N7O2S/c1-21-5-12-27(43-33-29-31(40(4)20-35-29)37-30(38-33)23-6-9-25(34)10-7-23)18-28(21)32(42)36-26-11-8-24(22(2)17-26)19-41-15-13-39(3)14-16-41;1-21-8-11-27(43-33-29-31(40(4)20-35-29)37-30(38-33)23-6-5-7-25(34)17-23)18-28(21)32(42)36-26-10-9-24(22(2)16-26)19-41-14-12-39(3)13-15-41;1-20-5-8-25(41-31-27-29(37(4)19-32-27)34-28(35-31)23-9-14-40-18-23)16-26(20)30(39)33-24-7-6-22(21(2)15-24)17-38-12-10-36(3)11-13-38;1-20-5-8-25(40-31-27-29(37(4)19-32-27)34-28(35-31)23-9-14-41-18-23)16-26(20)30(39)33-24-7-6-22(21(2)15-24)17-38-12-10-36(3)11-13-38/h5-12,17-18,20H,13-16,19,34H2,1-4H3,(H,36,42);5-11,16-18,20H,12-15,19,34H2,1-4H3,(H,36,42);2*5-9,14-16,18-19H,10-13,17H2,1-4H3,(H,33,39)
InChIKeyGTSJQEUZTHHWIL-UHFFFAOYSA-N
MW2272.78 g/mol
LogP20.58
Rot. Bonds28

About 5-[2-(3-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide

5-[2-(3-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide (PubChem CID 158363229) has the molecular formula C128H138N30O9S and a molecular weight of 2272.78 g/mol. Its IUPAC name is 5-[2-(3-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide.

Molecular Properties

Compound Name5-[2-(3-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide
PubChem CID158363229
Molecular FormulaC128H138N30O9S
Molecular Weight2272.78 g/mol
Exact Mass2271.10
IUPAC Name5-[2-(3-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide
SMILESCc1cc(NC(=O)c2cc(Oc3nc(-c4ccc(N)cc4)nc4c3ncn4C)ccc2C)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cc(Oc3nc(-c4cccc(N)c4)nc4c3ncn4C)ccc2C)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cc(Oc3nc(-c4ccoc4)nc4c3ncn4C)ccc2C)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cc(Oc3nc(-c4ccsc4)nc4c3ncn4C)ccc2C)ccc1CN1CCN(C)CC1
InChIInChI=1S/2C33H36N8O2.C31H33N7O3.C31H33N7O2S/c1-21-5-12-27(43-33-29-31(40(4)20-35-29)37-30(38-33)23-6-9-25(34)10-7-23)18-28(21)32(42)36-26-11-8-24(22(2)17-26)19-41-15-13-39(3)14-16-41;1-21-8-11-27(43-33-29-31(40(4)20-35-29)37-30(38-33)23-6-5-7-25(34)17-23)18-28(21)32(42)36-26-10-9-24(22(2)16-26)19-41-14-12-39(3)13-15-41;1-20-5-8-25(41-31-27-29(37(4)19-32-27)34-28(35-31)23-9-14-40-18-23)16-26(20)30(39)33-24-7-6-22(21(2)15-24)17-38-12-10-36(3)11-13-38;1-20-5-8-25(40-31-27-29(37(4)19-32-27)34-28(35-31)23-9-14-41-18-23)16-26(20)30(39)33-24-7-6-22(21(2)15-24)17-38-12-10-36(3)11-13-38/h5-12,17-18,20H,13-16,19,34H2,1-4H3,(H,36,42);5-11,16-18,20H,12-15,19,34H2,1-4H3,(H,36,42);2*5-9,14-16,18-19H,10-13,17H2,1-4H3,(H,33,39)
InChIKeyGTSJQEUZTHHWIL-UHFFFAOYSA-N
XLogP20.58
TPSA418.82 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds28
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002272.78
LogP ≤ 520.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 5-[2-(3-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide with MolForge

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Related Compounds

2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide
CID 146555954
bis(N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-thiophen-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 157464586
1-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-thiophen-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 161981800
2-methyl-N-[4-[[4-(methylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide
CID 162610529
4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide
CID 157093027
8-Benzyl-2-(furan-2-ylmethyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-ol;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-pyridin-2-ylimidazo[1,2-a]pyrazin-3-ol;8-benzyl-6-phenyl-2-(thiophen-2-ylmethyl)imidazo[1,2-a]pyrazin-3-ol
CID 157192118
3-[6-(furan-3-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-[6-(3-hydroxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-[6-(4-hydroxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1-methyl-6-thiophen-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
CID 157688452
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-phenylquinoxaline-6-carboxamide;2-cyclopenta-1,4-dien-1-yl-3-(furan-3-yl)-N-(pyridin-3-ylmethyl)quinoxaline-6-carboxamide;2-cyclopenta-1,4-dien-1-yl-N-(pyridin-3-ylmethyl)-3-thiophen-3-ylquinoxaline-6-carboxamide;N-(3-imidazol-1-ylpropyl)-2-methyl-3-phenylquinoxaline-6-carboxamide;(2-methyl-3-phenylquinoxalin-6-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone;(2-methyl-3-phenylquinoxalin-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone;N-(2-pyridin-3-ylethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide;N-(2-pyridin-4-ylethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
CID 157741695
3,6-Bis(4-phenylpyrimidin-2-yl)-9-(4,6,8-tripyridin-3-yldibenzofuran-2-yl)carbazole;2-[3-[2-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole;8-[(2,6-diphenyl-4-pyridinyl)methoxy]-5-[3-[3-[8-[(2,6-diphenyl-4-pyridinyl)methoxy]pyrido[4,3-b]indol-5-yl]phenyl]phenyl]pyrido[4,3-b]indole;2-[2-[8-[8-[2-(1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-2-yl]phenyl]-1,3,5-triazine
CID 157743917
2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-phenylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
CID 157850153
8-Benzyl-2-(furan-2-ylmethyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-ol;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-pyridin-2-ylimidazo[1,2-a]pyrazin-3-ol;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-pyridin-4-ylimidazo[1,2-a]pyrazin-3-ol;8-benzyl-6-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)imidazo[1,2-a]pyrazin-3-ol
CID 157899734
9-[3-[8-[6-Dibenzofuran-4-yl-2-(2-pyridin-2-ylphenyl)dibenzothiophen-4-yl]dibenzofuran-2-yl]phenyl]-6-(2-pyridin-2-ylphenyl)pyrido[2,3-b]indole;9-phenyl-3-[3-[4-(9-phenylcarbazol-3-yl)-8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]phenyl]-6-(2-pyridin-2-ylphenyl)carbazole;9-phenyl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole;4,6,10,12-tetrakis(5-phenylpyrido[4,3-b]indol-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 158071185

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide?
The IUPAC name of 5-[2-(3-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide (CID 158363229) is 5-[2-(3-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide.
What is the SMILES notation for 5-[2-(3-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide?
The canonical SMILES for 5-[2-(3-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide is Cc1cc(NC(=O)c2cc(Oc3nc(-c4ccc(N)cc4)nc4c3ncn4C)ccc2C)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cc(Oc3nc(-c4cccc(N)c4)nc4c3ncn4C)ccc2C)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cc(Oc3nc(-c4ccoc4)nc4c3ncn4C)ccc2C)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cc(Oc3nc(-c4ccsc4)nc4c3ncn4C)ccc2C)ccc1CN1CCN(C)CC1.
What is the InChIKey of 5-[2-(3-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide?
The InChIKey is GTSJQEUZTHHWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H36N8O2.C31H33N7O3.C31H33N7O2S/c1-21-5-12-27(43-33-29-31(40(4)20-35-29)37-30(38-33)23-6-9-25(34)10-7-23)18-28(21)32(42)36-26-11-8-24(22(2)17-26)19-41-15-13-39(3)14-16-41;1-21-8-11-27(43-33-29-31(40(4)20-35-29)37-30(38-33)23-6-5-7-25(34)17-23)18-28(21)32(42)36-26-10-9-24(22(2)16-26)19-41-14-12-39(3)13-15-41;1-20-5-8-25(41-31-27-29(37(4)19-32-27)34-28(35-31)23-9-14-40-18-23)16-26(20)30(39)33-24-7-6-22(21(2)15-24)17-38-12-10-36(3)11-13-38;1-20-5-8-25(40-31-27-29(37(4)19-32-27)34-28(35-31)23-9-14-41-18-23)16-26(20)30(39)33-24-7-6-22(21(2)15-24)17-38-12-10-36(3)11-13-38/h5-12,17-18,20H,13-16,19,34H2,1-4H3,(H,36,42);5-11,16-18,20H,12-15,19,34H2,1-4H3,(H,36,42);2*5-9,14-16,18-19H,10-13,17H2,1-4H3,(H,33,39).
What are the key properties of 5-[2-(3-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide?
5-[2-(3-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide has a molecular weight of 2272.78 g/mol, XLogP of 20.58, 28 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide is sourced from PubChem (CID 158363229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).