tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid

C166H172BCl3F15N27O17 — CID 158175288

IUPACtert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid
SMILESC.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3c(CO)cnc4ccc(Cl)cc34)cc2C(F)(F)F)CC1.CCC(=O)N1CCN(c2ccc(N3C(=O)N(C)Cc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.CCC(=O)O.CN1Cc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2N(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)C1=O.CN1Cc2cnc3ccc(Cl)cc3c2N(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)C1=O.CNCc1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1.OB(O)c1cnc2ccccc2c1
InChIInChI=1S/C37H35F3N6O3.C35H31F3N6O2.C28H29ClF3N5O3.C27H31ClF3N5O2.C26H28ClF3N4O3.C9H8BNO2.C3H6O2.CH4/c1-36(2,3)49-35(48)45-15-13-44(14-16-45)32-12-10-27(19-29(32)37(38,39)40)46-33-26(22-43(4)34(46)47)21-42-31-11-9-23(18-28(31)33)25-17-24-7-5-6-8-30(24)41-20-25;1-3-32(45)43-14-12-42(13-15-43)31-11-9-26(18-28(31)35(36,37)38)44-33-25(21-41(2)34(44)46)20-40-30-10-8-22(17-27(30)33)24-16-23-6-4-5-7-29(23)39-19-24;1-27(2,3)40-26(39)36-11-9-35(10-12-36)23-8-6-19(14-21(23)28(30,31)32)37-24-17(16-34(4)25(37)38)15-33-22-7-5-18(29)13-20(22)24;1-26(2,3)38-25(37)36-11-9-35(10-12-36)23-8-6-19(14-21(23)27(29,30)31)34-24-17(15-32-4)16-33-22-7-5-18(28)13-20(22)24;1-25(2,3)37-24(36)34-10-8-33(9-11-34)22-7-5-18(13-20(22)26(28,29)30)32-23-16(15-35)14-31-21-6-4-17(27)12-19(21)23;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;1-2-3(4)5;/h5-12,17-21H,13-16,22H2,1-4H3;4-11,16-20H,3,12-15,21H2,1-2H3;5-8,13-15H,9-12,16H2,1-4H3;5-8,13-14,16,32H,9-12,15H2,1-4H3,(H,33,34);4-7,12-14,35H,8-11,15H2,1-3H3,(H,31,32);1-6,12-13H;2H2,1H3,(H,4,5);1H4
InChIKeyFXXURRQSYDIRCN-UHFFFAOYSA-N
MW3219.51 g/mol
LogP35.79
Rot. Bonds20

About tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid

tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid (PubChem CID 158175288) has the molecular formula C166H172BCl3F15N27O17 and a molecular weight of 3219.51 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid.

Molecular Properties

Compound Nametert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid
PubChem CID158175288
Molecular FormulaC166H172BCl3F15N27O17
Molecular Weight3219.51 g/mol
Exact Mass3216.23
IUPAC Nametert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid
SMILESC.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3c(CO)cnc4ccc(Cl)cc34)cc2C(F)(F)F)CC1.CCC(=O)N1CCN(c2ccc(N3C(=O)N(C)Cc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.CCC(=O)O.CN1Cc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2N(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)C1=O.CN1Cc2cnc3ccc(Cl)cc3c2N(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)C1=O.CNCc1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1.OB(O)c1cnc2ccccc2c1
InChIInChI=1S/C37H35F3N6O3.C35H31F3N6O2.C28H29ClF3N5O3.C27H31ClF3N5O2.C26H28ClF3N4O3.C9H8BNO2.C3H6O2.CH4/c1-36(2,3)49-35(48)45-15-13-44(14-16-45)32-12-10-27(19-29(32)37(38,39)40)46-33-26(22-43(4)34(46)47)21-42-31-11-9-23(18-28(31)33)25-17-24-7-5-6-8-30(24)41-20-25;1-3-32(45)43-14-12-42(13-15-43)31-11-9-26(18-28(31)35(36,37)38)44-33-25(21-41(2)34(44)46)20-40-30-10-8-22(17-27(30)33)24-16-23-6-4-5-7-29(23)39-19-24;1-27(2,3)40-26(39)36-11-9-35(10-12-36)23-8-6-19(14-21(23)28(30,31)32)37-24-17(16-34(4)25(37)38)15-33-22-7-5-18(29)13-20(22)24;1-26(2,3)38-25(37)36-11-9-35(10-12-36)23-8-6-19(14-21(23)27(29,30)31)34-24-17(15-32-4)16-33-22-7-5-18(28)13-20(22)24;1-25(2,3)37-24(36)34-10-8-33(9-11-34)22-7-5-18(13-20(22)26(28,29)30)32-23-16(15-35)14-31-21-6-4-17(27)12-19(21)23;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;1-2-3(4)5;/h5-12,17-21H,13-16,22H2,1-4H3;4-11,16-20H,3,12-15,21H2,1-2H3;5-8,13-15H,9-12,16H2,1-4H3;5-8,13-14,16,32H,9-12,15H2,1-4H3,(H,33,34);4-7,12-14,35H,8-11,15H2,1-3H3,(H,31,32);1-6,12-13H;2H2,1H3,(H,4,5);1H4
InChIKeyFXXURRQSYDIRCN-UHFFFAOYSA-N
XLogP35.79
TPSA462.52 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds20
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003219.51
LogP ≤ 535.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid with MolForge

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Related Compounds

tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;propanoic acid;quinolin-3-ylboronic acid
CID 157417187
tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid
CID 157881122
tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-8,8a-dihydroquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid
CID 159229414
tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one
CID 159801610
Ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;methane;quinolin-3-ylboronic acid
CID 160826560
tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid
CID 161035697
Ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;quinolin-3-ylboronic acid
CID 161938330

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid?
The IUPAC name of tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid (CID 158175288) is tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid.
What is the SMILES notation for tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid?
The canonical SMILES for tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid is C.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3c(CO)cnc4ccc(Cl)cc34)cc2C(F)(F)F)CC1.CCC(=O)N1CCN(c2ccc(N3C(=O)N(C)Cc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.CCC(=O)O.CN1Cc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2N(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)C1=O.CN1Cc2cnc3ccc(Cl)cc3c2N(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)C1=O.CNCc1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1.OB(O)c1cnc2ccccc2c1.
What is the InChIKey of tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid?
The InChIKey is FXXURRQSYDIRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F3N6O3.C35H31F3N6O2.C28H29ClF3N5O3.C27H31ClF3N5O2.C26H28ClF3N4O3.C9H8BNO2.C3H6O2.CH4/c1-36(2,3)49-35(48)45-15-13-44(14-16-45)32-12-10-27(19-29(32)37(38,39)40)46-33-26(22-43(4)34(46)47)21-42-31-11-9-23(18-28(31)33)25-17-24-7-5-6-8-30(24)41-20-25;1-3-32(45)43-14-12-42(13-15-43)31-11-9-26(18-28(31)35(36,37)38)44-33-25(21-41(2)34(44)46)20-40-30-10-8-22(17-27(30)33)24-16-23-6-4-5-7-29(23)39-19-24;1-27(2,3)40-26(39)36-11-9-35(10-12-36)23-8-6-19(14-21(23)28(30,31)32)37-24-17(16-34(4)25(37)38)15-33-22-7-5-18(29)13-20(22)24;1-26(2,3)38-25(37)36-11-9-35(10-12-36)23-8-6-19(14-21(23)27(29,30)31)34-24-17(15-32-4)16-33-22-7-5-18(28)13-20(22)24;1-25(2,3)37-24(36)34-10-8-33(9-11-34)22-7-5-18(13-20(22)26(28,29)30)32-23-16(15-35)14-31-21-6-4-17(27)12-19(21)23;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;1-2-3(4)5;/h5-12,17-21H,13-16,22H2,1-4H3;4-11,16-20H,3,12-15,21H2,1-2H3;5-8,13-15H,9-12,16H2,1-4H3;5-8,13-14,16,32H,9-12,15H2,1-4H3,(H,33,34);4-7,12-14,35H,8-11,15H2,1-3H3,(H,31,32);1-6,12-13H;2H2,1H3,(H,4,5);1H4.
What are the key properties of tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid?
tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid has a molecular weight of 3219.51 g/mol, XLogP of 35.79, 20 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid is sourced from PubChem (CID 158175288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).