4-chloro-7-fluoro-1-hydroxy-6-methoxyquinolin-1-ium;4-chloro-7-fluoro-6-methoxyquinoline;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;methane;3-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine

C65H79Cl2F3N15O5+ — CID 161248249

IUPAC4-chloro-7-fluoro-1-hydroxy-6-methoxyquinolin-1-ium;4-chloro-7-fluoro-6-methoxyquinoline;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;methane;3-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine
SMILESC.C.COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)cc[n+]([O-])c2cc1F.COc1cc2c(Cl)cc[n+](O)c2cc1F.COc1cc2c(Cl)ccnc2cc1F.Cc1cnn2cc(N3CCC(N4CCN(C)CC4)CC3)cnc12
InChIInChI=1S/C26H30FN7O2.C17H26N6.C10H8ClFNO2.C10H7ClFNO.2CH4/c1-30-9-11-32(12-10-30)18-3-6-31(7-4-18)19-15-28-26-22(16-29-33(26)17-19)20-5-8-34(35)24-14-23(27)25(36-2)13-21(20)24;1-14-11-19-23-13-16(12-18-17(14)23)21-5-3-15(4-6-21)22-9-7-20(2)8-10-22;1-15-10-4-6-7(11)2-3-13(14)9(6)5-8(10)12;1-14-10-4-6-7(11)2-3-13-9(6)5-8(10)12;;/h5,8,13-18H,3-4,6-7,9-12H2,1-2H3;11-13,15H,3-10H2,1-2H3;2-5,14H,1H3;2-5H,1H3;2*1H4/q;;+1;;;
InChIKeyJAUJHKPMPFRBBV-UHFFFAOYSA-N
MW1278.35 g/mol
LogP10.27
Rot. Bonds8

About 4-chloro-7-fluoro-1-hydroxy-6-methoxyquinolin-1-ium;4-chloro-7-fluoro-6-methoxyquinoline;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;methane;3-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine

4-chloro-7-fluoro-1-hydroxy-6-methoxyquinolin-1-ium;4-chloro-7-fluoro-6-methoxyquinoline;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;methane;3-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 161248249) has the molecular formula C65H79Cl2F3N15O5+ and a molecular weight of 1278.35 g/mol. Its IUPAC name is 4-chloro-7-fluoro-1-hydroxy-6-methoxyquinolin-1-ium;4-chloro-7-fluoro-6-methoxyquinoline;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;methane;3-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-fluoro-1-hydroxy-6-methoxyquinolin-1-ium;4-chloro-7-fluoro-6-methoxyquinoline;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;methane;3-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID161248249
Molecular FormulaC65H79Cl2F3N15O5+
Molecular Weight1278.35 g/mol
Exact Mass1276.57
IUPAC Name4-chloro-7-fluoro-1-hydroxy-6-methoxyquinolin-1-ium;4-chloro-7-fluoro-6-methoxyquinoline;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;methane;3-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine
SMILESC.C.COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)cc[n+]([O-])c2cc1F.COc1cc2c(Cl)cc[n+](O)c2cc1F.COc1cc2c(Cl)ccnc2cc1F.Cc1cnn2cc(N3CCC(N4CCN(C)CC4)CC3)cnc12
InChIInChI=1S/C26H30FN7O2.C17H26N6.C10H8ClFNO2.C10H7ClFNO.2CH4/c1-30-9-11-32(12-10-30)18-3-6-31(7-4-18)19-15-28-26-22(16-29-33(26)17-19)20-5-8-34(35)24-14-23(27)25(36-2)13-21(20)24;1-14-11-19-23-13-16(12-18-17(14)23)21-5-3-15(4-6-21)22-9-7-20(2)8-10-22;1-15-10-4-6-7(11)2-3-13(14)9(6)5-8(10)12;1-14-10-4-6-7(11)2-3-13-9(6)5-8(10)12;;/h5,8,13-18H,3-4,6-7,9-12H2,1-2H3;11-13,15H,3-10H2,1-2H3;2-5,14H,1H3;2-5H,1H3;2*1H4/q;;+1;;;
InChIKeyJAUJHKPMPFRBBV-UHFFFAOYSA-N
XLogP10.27
TPSA171.45 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.35
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-chloro-7-fluoro-1-hydroxy-6-methoxyquinolin-1-ium;4-chloro-7-fluoro-6-methoxyquinoline;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;methane;3-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

Ker-047
CID 142464264
4-[6-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline
CID 142464134
1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
CID 142464140
1-[1-[3-(7-Fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-4-methylpiperidin-4-amine
CID 142464153
7-Fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium
CID 142464159
2-[4-[3-(7-Fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 142464176
4-[6-[4-(2,4-Dimethylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline
CID 142464177
7-Fluoro-6-methoxy-4-[6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 142464180
7-Fluoro-6-methoxy-4-[6-(3-pyridin-4-ylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 142464196
4-[6-[4-(4-Methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(trifluoromethoxy)quinoline
CID 142464200
7-Fluoro-4-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxyquinoline
CID 142464204
7-Fluoro-6-methoxy-4-[6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 142464207

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-fluoro-1-hydroxy-6-methoxyquinolin-1-ium;4-chloro-7-fluoro-6-methoxyquinoline;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;methane;3-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 4-chloro-7-fluoro-1-hydroxy-6-methoxyquinolin-1-ium;4-chloro-7-fluoro-6-methoxyquinoline;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;methane;3-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine (CID 161248249) is 4-chloro-7-fluoro-1-hydroxy-6-methoxyquinolin-1-ium;4-chloro-7-fluoro-6-methoxyquinoline;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;methane;3-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 4-chloro-7-fluoro-1-hydroxy-6-methoxyquinolin-1-ium;4-chloro-7-fluoro-6-methoxyquinoline;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;methane;3-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 4-chloro-7-fluoro-1-hydroxy-6-methoxyquinolin-1-ium;4-chloro-7-fluoro-6-methoxyquinoline;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;methane;3-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine is C.C.COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)cc[n+]([O-])c2cc1F.COc1cc2c(Cl)cc[n+](O)c2cc1F.COc1cc2c(Cl)ccnc2cc1F.Cc1cnn2cc(N3CCC(N4CCN(C)CC4)CC3)cnc12.
What is the InChIKey of 4-chloro-7-fluoro-1-hydroxy-6-methoxyquinolin-1-ium;4-chloro-7-fluoro-6-methoxyquinoline;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;methane;3-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is JAUJHKPMPFRBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2.C17H26N6.C10H8ClFNO2.C10H7ClFNO.2CH4/c1-30-9-11-32(12-10-30)18-3-6-31(7-4-18)19-15-28-26-22(16-29-33(26)17-19)20-5-8-34(35)24-14-23(27)25(36-2)13-21(20)24;1-14-11-19-23-13-16(12-18-17(14)23)21-5-3-15(4-6-21)22-9-7-20(2)8-10-22;1-15-10-4-6-7(11)2-3-13(14)9(6)5-8(10)12;1-14-10-4-6-7(11)2-3-13-9(6)5-8(10)12;;/h5,8,13-18H,3-4,6-7,9-12H2,1-2H3;11-13,15H,3-10H2,1-2H3;2-5,14H,1H3;2-5H,1H3;2*1H4/q;;+1;;;.
What are the key properties of 4-chloro-7-fluoro-1-hydroxy-6-methoxyquinolin-1-ium;4-chloro-7-fluoro-6-methoxyquinoline;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;methane;3-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine?
4-chloro-7-fluoro-1-hydroxy-6-methoxyquinolin-1-ium;4-chloro-7-fluoro-6-methoxyquinoline;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;methane;3-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 1278.35 g/mol, XLogP of 10.27, 8 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-fluoro-1-hydroxy-6-methoxyquinolin-1-ium;4-chloro-7-fluoro-6-methoxyquinoline;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;methane;3-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 161248249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).