4-[2-[4-[3-amino-6-[3-(3-amino-2-hydroxypropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]-2-fluorophenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(3,3-dimethylbutan-2-ylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one;4-[2-[1-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]piperidin-4-yl]acetyl]-2-(2-chlorophenyl)-1,5-dimethylpyrazol-3-one

C209H221Cl5F3N37O24 — CID 159796055

IUPAC4-[2-[4-[3-amino-6-[3-(3-amino-2-hydroxypropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]-2-fluorophenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(3,3-dimethylbutan-2-ylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one;4-[2-[1-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]piperidin-4-yl]acetyl]-2-(2-chlorophenyl)-1,5-dimethylpyrazol-3-one
SMILESCc1c(C(=O)CC2CCN(c3nc(-c4cccc(OCC(O)CN5CCCC5)c4F)cnc3N)CC2)c(=O)n(-c2ccccc2Cl)n1C.Cc1c(C(=O)Cc2ccc(-c3nc(-c4cccc(OCC(O)CN(C)C)c4)cnc3N)cc2)c(=O)n(-c2cccc(Cl)c2)n1C.Cc1c(C(=O)Cc2ccc(-c3nc(-c4cccc(OCC(O)CN(C)C)c4F)cnc3N)cc2)c(=O)n(-c2cccc(Cl)c2)n1C.Cc1c(C(=O)Cc2ccc(-c3nc(-c4cccc(OCC(O)CN)c4)cnc3N)cc2)c(=O)n(-c2cccc(Cl)c2)n1C.Cc1c(C(=O)Cc2ccc(-c3nc(-c4cccc(OCC(O)CN5CCCC5)c4F)cnc3N)cc2)c(=O)n(-c2ccccc2)n1C.Cc1c(C(=O)Cc2ccc(-c3nc(-c4cccc(OCC(O)CNC(C)C(C)(C)C)c4)cnc3N)cc2)c(=O)n(-c2cccc(Cl)c2)n1C
InChIInChI=1S/C38H43ClN6O4.C36H37FN6O4.C35H41ClFN7O4.C34H34ClFN6O4.C34H35ClN6O4.C32H31ClN6O4/c1-23-34(37(48)45(44(23)6)29-11-8-10-28(39)19-29)33(47)17-25-13-15-26(16-14-25)35-36(40)42-21-32(43-35)27-9-7-12-31(18-27)49-22-30(46)20-41-24(2)38(3,4)5;1-23-32(36(46)43(41(23)2)26-9-4-3-5-10-26)30(45)19-24-13-15-25(16-14-24)34-35(38)39-20-29(40-34)28-11-8-12-31(33(28)37)47-22-27(44)21-42-17-6-7-18-42;1-22-31(35(47)44(41(22)2)28-10-4-3-9-26(28)36)29(46)18-23-12-16-43(17-13-23)34-33(38)39-19-27(40-34)25-8-7-11-30(32(25)37)48-21-24(45)20-42-14-5-6-15-42;1-20-30(34(45)42(41(20)4)24-8-5-7-23(35)16-24)28(44)15-21-11-13-22(14-12-21)32-33(37)38-17-27(39-32)26-9-6-10-29(31(26)36)46-19-25(43)18-40(2)3;1-21-31(34(44)41(40(21)4)26-9-6-8-25(35)17-26)30(43)15-22-11-13-23(14-12-22)32-33(36)37-18-29(38-32)24-7-5-10-28(16-24)45-20-27(42)19-39(2)3;1-19-29(32(42)39(38(19)2)24-7-4-6-23(33)15-24)28(41)13-20-9-11-21(12-10-20)30-31(35)36-17-27(37-30)22-5-3-8-26(14-22)43-18-25(40)16-34/h7-16,18-19,21,24,30,41,46H,17,20,22H2,1-6H3,(H2,40,42);3-5,8-16,20,27,44H,6-7,17-19,21-22H2,1-2H3,(H2,38,39);3-4,7-11,19,23-24,45H,5-6,12-18,20-21H2,1-2H3,(H2,38,39);5-14,16-17,25,43H,15,18-19H2,1-4H3,(H2,37,38);5-14,16-18,27,42H,15,19-20H2,1-4H3,(H2,36,37);3-12,14-15,17,25,40H,13,16,18,34H2,1-2H3,(H2,35,36)
InChIKeyNJEOCPLZNYFUPS-UHFFFAOYSA-N
MW3869.56 g/mol
LogP28.51
Rot. Bonds66

About 4-[2-[4-[3-amino-6-[3-(3-amino-2-hydroxypropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]-2-fluorophenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(3,3-dimethylbutan-2-ylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one;4-[2-[1-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]piperidin-4-yl]acetyl]-2-(2-chlorophenyl)-1,5-dimethylpyrazol-3-one

4-[2-[4-[3-amino-6-[3-(3-amino-2-hydroxypropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]-2-fluorophenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(3,3-dimethylbutan-2-ylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one;4-[2-[1-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]piperidin-4-yl]acetyl]-2-(2-chlorophenyl)-1,5-dimethylpyrazol-3-one (PubChem CID 159796055) has the molecular formula C209H221Cl5F3N37O24 and a molecular weight of 3869.56 g/mol. Its IUPAC name is 4-[2-[4-[3-amino-6-[3-(3-amino-2-hydroxypropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]-2-fluorophenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(3,3-dimethylbutan-2-ylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one;4-[2-[1-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]piperidin-4-yl]acetyl]-2-(2-chlorophenyl)-1,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name4-[2-[4-[3-amino-6-[3-(3-amino-2-hydroxypropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]-2-fluorophenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(3,3-dimethylbutan-2-ylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one;4-[2-[1-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]piperidin-4-yl]acetyl]-2-(2-chlorophenyl)-1,5-dimethylpyrazol-3-one
PubChem CID159796055
Molecular FormulaC209H221Cl5F3N37O24
Molecular Weight3869.56 g/mol
Exact Mass3864.56
IUPAC Name4-[2-[4-[3-amino-6-[3-(3-amino-2-hydroxypropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]-2-fluorophenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(3,3-dimethylbutan-2-ylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one;4-[2-[1-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]piperidin-4-yl]acetyl]-2-(2-chlorophenyl)-1,5-dimethylpyrazol-3-one
SMILESCc1c(C(=O)CC2CCN(c3nc(-c4cccc(OCC(O)CN5CCCC5)c4F)cnc3N)CC2)c(=O)n(-c2ccccc2Cl)n1C.Cc1c(C(=O)Cc2ccc(-c3nc(-c4cccc(OCC(O)CN(C)C)c4)cnc3N)cc2)c(=O)n(-c2cccc(Cl)c2)n1C.Cc1c(C(=O)Cc2ccc(-c3nc(-c4cccc(OCC(O)CN(C)C)c4F)cnc3N)cc2)c(=O)n(-c2cccc(Cl)c2)n1C.Cc1c(C(=O)Cc2ccc(-c3nc(-c4cccc(OCC(O)CN)c4)cnc3N)cc2)c(=O)n(-c2cccc(Cl)c2)n1C.Cc1c(C(=O)Cc2ccc(-c3nc(-c4cccc(OCC(O)CN5CCCC5)c4F)cnc3N)cc2)c(=O)n(-c2ccccc2)n1C.Cc1c(C(=O)Cc2ccc(-c3nc(-c4cccc(OCC(O)CNC(C)C(C)(C)C)c4)cnc3N)cc2)c(=O)n(-c2cccc(Cl)c2)n1C
InChIInChI=1S/C38H43ClN6O4.C36H37FN6O4.C35H41ClFN7O4.C34H34ClFN6O4.C34H35ClN6O4.C32H31ClN6O4/c1-23-34(37(48)45(44(23)6)29-11-8-10-28(39)19-29)33(47)17-25-13-15-26(16-14-25)35-36(40)42-21-32(43-35)27-9-7-12-31(18-27)49-22-30(46)20-41-24(2)38(3,4)5;1-23-32(36(46)43(41(23)2)26-9-4-3-5-10-26)30(45)19-24-13-15-25(16-14-24)34-35(38)39-20-29(40-34)28-11-8-12-31(33(28)37)47-22-27(44)21-42-17-6-7-18-42;1-22-31(35(47)44(41(22)2)28-10-4-3-9-26(28)36)29(46)18-23-12-16-43(17-13-23)34-33(38)39-19-27(40-34)25-8-7-11-30(32(25)37)48-21-24(45)20-42-14-5-6-15-42;1-20-30(34(45)42(41(20)4)24-8-5-7-23(35)16-24)28(44)15-21-11-13-22(14-12-21)32-33(37)38-17-27(39-32)26-9-6-10-29(31(26)36)46-19-25(43)18-40(2)3;1-21-31(34(44)41(40(21)4)26-9-6-8-25(35)17-26)30(43)15-22-11-13-23(14-12-22)32-33(36)37-18-29(38-32)24-7-5-10-28(16-24)45-20-27(42)19-39(2)3;1-19-29(32(42)39(38(19)2)24-7-4-6-23(33)15-24)28(41)13-20-9-11-21(12-10-20)30-31(35)36-17-27(37-30)22-5-3-8-26(14-22)43-18-25(40)16-34/h7-16,18-19,21,24,30,41,46H,17,20,22H2,1-6H3,(H2,40,42);3-5,8-16,20,27,44H,6-7,17-19,21-22H2,1-2H3,(H2,38,39);3-4,7-11,19,23-24,45H,5-6,12-18,20-21H2,1-2H3,(H2,38,39);5-14,16-17,25,43H,15,18-19H2,1-4H3,(H2,37,38);5-14,16-18,27,42H,15,19-20H2,1-4H3,(H2,36,37);3-12,14-15,17,25,40H,13,16,18,34H2,1-2H3,(H2,35,36)
InChIKeyNJEOCPLZNYFUPS-UHFFFAOYSA-N
XLogP28.51
TPSA805.81 Ų
H-Bond Donors14
H-Bond Acceptors61
Rotatable Bonds66
Heavy Atoms278
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003869.56
LogP ≤ 528.51
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1061

Analyze 4-[2-[4-[3-amino-6-[3-(3-amino-2-hydroxypropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]-2-fluorophenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(3,3-dimethylbutan-2-ylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one;4-[2-[1-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]piperidin-4-yl]acetyl]-2-(2-chlorophenyl)-1,5-dimethylpyrazol-3-one with MolForge

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Related Compounds

N-[4-[3-amino-6-[3-[3-[dimethyl(2-methylpropyl)silyl]oxy-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 90257144
N-[4-[3-amino-6-[3-(pyrrolidin-2-ylmethoxy)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 90257269
N-[6-[3-amino-6-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide
CID 90256654
N-[4-[3-amino-6-[4-(morpholin-4-ylmethyl)phenyl]pyrazin-2-yl]phenyl]-3-methyl-5-oxo-1-phenyl-2-propylpyrazole-4-carboxamide
CID 90256819
N-[4-(3-amino-6-piperidin-1-ylpyrazin-2-yl)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 66546510
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride
CID 16807134
1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid
CID 134216352
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid
CID 18778135
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 1325567
(2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 25458832
1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 4093852
[1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate
CID 46938335

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-amino-6-[3-(3-amino-2-hydroxypropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]-2-fluorophenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(3,3-dimethylbutan-2-ylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one;4-[2-[1-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]piperidin-4-yl]acetyl]-2-(2-chlorophenyl)-1,5-dimethylpyrazol-3-one?
The IUPAC name of 4-[2-[4-[3-amino-6-[3-(3-amino-2-hydroxypropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]-2-fluorophenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(3,3-dimethylbutan-2-ylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one;4-[2-[1-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]piperidin-4-yl]acetyl]-2-(2-chlorophenyl)-1,5-dimethylpyrazol-3-one (CID 159796055) is 4-[2-[4-[3-amino-6-[3-(3-amino-2-hydroxypropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]-2-fluorophenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(3,3-dimethylbutan-2-ylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one;4-[2-[1-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]piperidin-4-yl]acetyl]-2-(2-chlorophenyl)-1,5-dimethylpyrazol-3-one.
What is the SMILES notation for 4-[2-[4-[3-amino-6-[3-(3-amino-2-hydroxypropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]-2-fluorophenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(3,3-dimethylbutan-2-ylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one;4-[2-[1-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]piperidin-4-yl]acetyl]-2-(2-chlorophenyl)-1,5-dimethylpyrazol-3-one?
The canonical SMILES for 4-[2-[4-[3-amino-6-[3-(3-amino-2-hydroxypropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]-2-fluorophenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(3,3-dimethylbutan-2-ylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one;4-[2-[1-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]piperidin-4-yl]acetyl]-2-(2-chlorophenyl)-1,5-dimethylpyrazol-3-one is Cc1c(C(=O)CC2CCN(c3nc(-c4cccc(OCC(O)CN5CCCC5)c4F)cnc3N)CC2)c(=O)n(-c2ccccc2Cl)n1C.Cc1c(C(=O)Cc2ccc(-c3nc(-c4cccc(OCC(O)CN(C)C)c4)cnc3N)cc2)c(=O)n(-c2cccc(Cl)c2)n1C.Cc1c(C(=O)Cc2ccc(-c3nc(-c4cccc(OCC(O)CN(C)C)c4F)cnc3N)cc2)c(=O)n(-c2cccc(Cl)c2)n1C.Cc1c(C(=O)Cc2ccc(-c3nc(-c4cccc(OCC(O)CN)c4)cnc3N)cc2)c(=O)n(-c2cccc(Cl)c2)n1C.Cc1c(C(=O)Cc2ccc(-c3nc(-c4cccc(OCC(O)CN5CCCC5)c4F)cnc3N)cc2)c(=O)n(-c2ccccc2)n1C.Cc1c(C(=O)Cc2ccc(-c3nc(-c4cccc(OCC(O)CNC(C)C(C)(C)C)c4)cnc3N)cc2)c(=O)n(-c2cccc(Cl)c2)n1C.
What is the InChIKey of 4-[2-[4-[3-amino-6-[3-(3-amino-2-hydroxypropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]-2-fluorophenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(3,3-dimethylbutan-2-ylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one;4-[2-[1-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]piperidin-4-yl]acetyl]-2-(2-chlorophenyl)-1,5-dimethylpyrazol-3-one?
The InChIKey is NJEOCPLZNYFUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClN6O4.C36H37FN6O4.C35H41ClFN7O4.C34H34ClFN6O4.C34H35ClN6O4.C32H31ClN6O4/c1-23-34(37(48)45(44(23)6)29-11-8-10-28(39)19-29)33(47)17-25-13-15-26(16-14-25)35-36(40)42-21-32(43-35)27-9-7-12-31(18-27)49-22-30(46)20-41-24(2)38(3,4)5;1-23-32(36(46)43(41(23)2)26-9-4-3-5-10-26)30(45)19-24-13-15-25(16-14-24)34-35(38)39-20-29(40-34)28-11-8-12-31(33(28)37)47-22-27(44)21-42-17-6-7-18-42;1-22-31(35(47)44(41(22)2)28-10-4-3-9-26(28)36)29(46)18-23-12-16-43(17-13-23)34-33(38)39-19-27(40-34)25-8-7-11-30(32(25)37)48-21-24(45)20-42-14-5-6-15-42;1-20-30(34(45)42(41(20)4)24-8-5-7-23(35)16-24)28(44)15-21-11-13-22(14-12-21)32-33(37)38-17-27(39-32)26-9-6-10-29(31(26)36)46-19-25(43)18-40(2)3;1-21-31(34(44)41(40(21)4)26-9-6-8-25(35)17-26)30(43)15-22-11-13-23(14-12-22)32-33(36)37-18-29(38-32)24-7-5-10-28(16-24)45-20-27(42)19-39(2)3;1-19-29(32(42)39(38(19)2)24-7-4-6-23(33)15-24)28(41)13-20-9-11-21(12-10-20)30-31(35)36-17-27(37-30)22-5-3-8-26(14-22)43-18-25(40)16-34/h7-16,18-19,21,24,30,41,46H,17,20,22H2,1-6H3,(H2,40,42);3-5,8-16,20,27,44H,6-7,17-19,21-22H2,1-2H3,(H2,38,39);3-4,7-11,19,23-24,45H,5-6,12-18,20-21H2,1-2H3,(H2,38,39);5-14,16-17,25,43H,15,18-19H2,1-4H3,(H2,37,38);5-14,16-18,27,42H,15,19-20H2,1-4H3,(H2,36,37);3-12,14-15,17,25,40H,13,16,18,34H2,1-2H3,(H2,35,36).
What are the key properties of 4-[2-[4-[3-amino-6-[3-(3-amino-2-hydroxypropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]-2-fluorophenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(3,3-dimethylbutan-2-ylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one;4-[2-[1-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]piperidin-4-yl]acetyl]-2-(2-chlorophenyl)-1,5-dimethylpyrazol-3-one?
4-[2-[4-[3-amino-6-[3-(3-amino-2-hydroxypropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]-2-fluorophenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(3,3-dimethylbutan-2-ylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one;4-[2-[1-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]piperidin-4-yl]acetyl]-2-(2-chlorophenyl)-1,5-dimethylpyrazol-3-one has a molecular weight of 3869.56 g/mol, XLogP of 28.51, 66 rotatable bonds, 14 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3-amino-6-[3-(3-amino-2-hydroxypropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]-2-fluorophenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[3-[3-(3,3-dimethylbutan-2-ylamino)-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]acetyl]-2-(3-chlorophenyl)-1,5-dimethylpyrazol-3-one;4-[2-[4-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]phenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one;4-[2-[1-[3-amino-6-[2-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]piperidin-4-yl]acetyl]-2-(2-chlorophenyl)-1,5-dimethylpyrazol-3-one is sourced from PubChem (CID 159796055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).