N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;4-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[4-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate;4-[2-[[4-[3-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C267H326F6N52O14 — CID 159773025

IUPACN-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;4-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[4-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate;4-[2-[[4-[3-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCCC1CNCCN1Cc1ccc(C)c(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.CCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.CCN(Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C[C@@H]1CCCNC1.CCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1)[C@@H]1CN[C@H](C(=O)OC)C1.CCNC1CC2CCC(C1)N2Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.COc1ccc(CCNc2nccc(-c3cc(CN4C[C@@H](C)NC[C@H]4C)ccc3F)n2)cc1O.COc1ccc(CCNc2nccc(-c3cc(CN4C[C@H](C)NC[C@@H]4C)ccc3F)n2)cc1O.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(F)cc(F)c4)n3)c2)[C@@H](C)CN1.O=C(O)CCC1CN(Cc2cccc(-c3ccnc(NCCc4cccc(O)c4)n3)c2)CCN1.Oc1ccc(CCNc2nccc(-c3cccc(NC4CCN(Cc5ccncc5)CC4)c3)n2)cc1
InChIInChI=1S/C29H32N6O.C28H35N5O.C27H33F2N5.C27H36N6O.C27H33N5O3.2C26H32FN5O2.C26H31N5O3.C26H33N5O.C25H29F2N5/c36-27-6-4-22(5-7-27)10-16-31-29-32-17-11-28(34-29)24-2-1-3-26(20-24)33-25-12-18-35(19-13-25)21-23-8-14-30-15-9-23;1-2-29-23-17-24-8-9-25(18-23)33(24)19-21-4-3-5-22(16-21)27-13-15-31-28(32-27)30-14-12-20-6-10-26(34)11-7-20;1-2-34(19-22-6-4-10-30-17-22)18-21-5-3-7-23(13-21)26-9-12-32-27(33-26)31-11-8-20-14-24(28)16-25(29)15-20;1-2-32(18-19-33-16-14-28-15-17-33)21-23-4-3-5-24(20-23)26-11-13-30-27(31-26)29-12-10-22-6-8-25(34)9-7-22;1-3-32(22-16-25(30-17-22)26(34)35-2)18-20-5-4-6-21(15-20)24-12-14-29-27(31-24)28-13-11-19-7-9-23(33)10-8-19;2*1-17-15-32(18(2)14-30-17)16-20-4-6-22(27)21(12-20)23-9-11-29-26(31-23)28-10-8-19-5-7-25(34-3)24(33)13-19;32-23-6-2-3-19(16-23)9-11-28-26-29-12-10-24(30-26)21-5-1-4-20(15-21)17-31-14-13-27-22(18-31)7-8-25(33)34;1-3-22-17-27-14-15-31(22)18-21-5-4-19(2)24(16-21)25-11-13-29-26(30-25)28-12-10-20-6-8-23(32)9-7-20;1-17-15-32(18(2)14-30-17)16-20-4-3-5-21(10-20)24-7-9-29-25(31-24)28-8-6-19-11-22(26)13-23(27)12-19/h1-9,11,14-15,17,20,25,33,36H,10,12-13,16,18-19,21H2,(H,31,32,34);3-7,10-11,13,15-16,23-25,29,34H,2,8-9,12,14,17-19H2,1H3,(H,30,31,32);3,5,7,9,12-16,22,30H,2,4,6,8,10-11,17-19H2,1H3,(H,31,32,33);3-9,11,13,20,28,34H,2,10,12,14-19,21H2,1H3,(H,29,30,31);4-10,12,14-15,22,25,30,33H,3,11,13,16-18H2,1-2H3,(H,28,29,31);2*4-7,9,11-13,17-18,30,33H,8,10,14-16H2,1-3H3,(H,28,29,31);1-6,10,12,15-16,22,27,32H,7-9,11,13-14,17-18H2,(H,33,34)(H,28,29,30);4-9,11,13,16,22,27,32H,3,10,12,14-15,17-18H2,1-2H3,(H,28,29,30);3-5,7,9-13,17-18,30H,6,8,14-16H2,1-2H3,(H,28,29,31)/t;;22-;;22-,25-;2*17-,18-;;;17-,18-/m..1.010..0/s1
InChIKeyNGJDBRFHYNSRFW-OXXAGKFYSA-N
MW4601.88 g/mol
LogP40.01
Rot. Bonds90

About N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;4-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[4-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate;4-[2-[[4-[3-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;4-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[4-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate;4-[2-[[4-[3-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 159773025) has the molecular formula C267H326F6N52O14 and a molecular weight of 4601.88 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;4-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[4-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate;4-[2-[[4-[3-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;4-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[4-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate;4-[2-[[4-[3-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID159773025
Molecular FormulaC267H326F6N52O14
Molecular Weight4601.88 g/mol
Exact Mass4598.63
IUPAC NameN-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;4-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[4-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate;4-[2-[[4-[3-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCCC1CNCCN1Cc1ccc(C)c(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.CCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.CCN(Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C[C@@H]1CCCNC1.CCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1)[C@@H]1CN[C@H](C(=O)OC)C1.CCNC1CC2CCC(C1)N2Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.COc1ccc(CCNc2nccc(-c3cc(CN4C[C@@H](C)NC[C@H]4C)ccc3F)n2)cc1O.COc1ccc(CCNc2nccc(-c3cc(CN4C[C@H](C)NC[C@@H]4C)ccc3F)n2)cc1O.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(F)cc(F)c4)n3)c2)[C@@H](C)CN1.O=C(O)CCC1CN(Cc2cccc(-c3ccnc(NCCc4cccc(O)c4)n3)c2)CCN1.Oc1ccc(CCNc2nccc(-c3cccc(NC4CCN(Cc5ccncc5)CC4)c3)n2)cc1
InChIInChI=1S/C29H32N6O.C28H35N5O.C27H33F2N5.C27H36N6O.C27H33N5O3.2C26H32FN5O2.C26H31N5O3.C26H33N5O.C25H29F2N5/c36-27-6-4-22(5-7-27)10-16-31-29-32-17-11-28(34-29)24-2-1-3-26(20-24)33-25-12-18-35(19-13-25)21-23-8-14-30-15-9-23;1-2-29-23-17-24-8-9-25(18-23)33(24)19-21-4-3-5-22(16-21)27-13-15-31-28(32-27)30-14-12-20-6-10-26(34)11-7-20;1-2-34(19-22-6-4-10-30-17-22)18-21-5-3-7-23(13-21)26-9-12-32-27(33-26)31-11-8-20-14-24(28)16-25(29)15-20;1-2-32(18-19-33-16-14-28-15-17-33)21-23-4-3-5-24(20-23)26-11-13-30-27(31-26)29-12-10-22-6-8-25(34)9-7-22;1-3-32(22-16-25(30-17-22)26(34)35-2)18-20-5-4-6-21(15-20)24-12-14-29-27(31-24)28-13-11-19-7-9-23(33)10-8-19;2*1-17-15-32(18(2)14-30-17)16-20-4-6-22(27)21(12-20)23-9-11-29-26(31-23)28-10-8-19-5-7-25(34-3)24(33)13-19;32-23-6-2-3-19(16-23)9-11-28-26-29-12-10-24(30-26)21-5-1-4-20(15-21)17-31-14-13-27-22(18-31)7-8-25(33)34;1-3-22-17-27-14-15-31(22)18-21-5-4-19(2)24(16-21)25-11-13-29-26(30-25)28-12-10-20-6-8-23(32)9-7-20;1-17-15-32(18(2)14-30-17)16-20-4-3-5-21(10-20)24-7-9-29-25(31-24)28-8-6-19-11-22(26)13-23(27)12-19/h1-9,11,14-15,17,20,25,33,36H,10,12-13,16,18-19,21H2,(H,31,32,34);3-7,10-11,13,15-16,23-25,29,34H,2,8-9,12,14,17-19H2,1H3,(H,30,31,32);3,5,7,9,12-16,22,30H,2,4,6,8,10-11,17-19H2,1H3,(H,31,32,33);3-9,11,13,20,28,34H,2,10,12,14-19,21H2,1H3,(H,29,30,31);4-10,12,14-15,22,25,30,33H,3,11,13,16-18H2,1-2H3,(H,28,29,31);2*4-7,9,11-13,17-18,30,33H,8,10,14-16H2,1-3H3,(H,28,29,31);1-6,10,12,15-16,22,27,32H,7-9,11,13-14,17-18H2,(H,33,34)(H,28,29,30);4-9,11,13,16,22,27,32H,3,10,12,14-15,17-18H2,1-2H3,(H,28,29,30);3-5,7,9-13,17-18,30H,6,8,14-16H2,1-2H3,(H,28,29,31)/t;;22-;;22-,25-;2*17-,18-;;;17-,18-/m..1.010..0/s1
InChIKeyNGJDBRFHYNSRFW-OXXAGKFYSA-N
XLogP40.01
TPSA790.83 Ų
H-Bond Donors29
H-Bond Acceptors65
Rotatable Bonds90
Heavy Atoms339
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004601.88
LogP ≤ 540.01
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1065

Analyze N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;4-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[4-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate;4-[2-[[4-[3-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]pyrimidin-2-yl]amino]ethyl]phenol with MolForge

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What is the IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;4-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[4-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate;4-[2-[[4-[3-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;4-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[4-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate;4-[2-[[4-[3-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 159773025) is N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;4-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[4-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate;4-[2-[[4-[3-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;4-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[4-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate;4-[2-[[4-[3-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;4-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[4-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate;4-[2-[[4-[3-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is CCC1CNCCN1Cc1ccc(C)c(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.CCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.CCN(Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C[C@@H]1CCCNC1.CCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1)[C@@H]1CN[C@H](C(=O)OC)C1.CCNC1CC2CCC(C1)N2Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.COc1ccc(CCNc2nccc(-c3cc(CN4C[C@@H](C)NC[C@H]4C)ccc3F)n2)cc1O.COc1ccc(CCNc2nccc(-c3cc(CN4C[C@H](C)NC[C@@H]4C)ccc3F)n2)cc1O.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(F)cc(F)c4)n3)c2)[C@@H](C)CN1.O=C(O)CCC1CN(Cc2cccc(-c3ccnc(NCCc4cccc(O)c4)n3)c2)CCN1.Oc1ccc(CCNc2nccc(-c3cccc(NC4CCN(Cc5ccncc5)CC4)c3)n2)cc1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;4-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[4-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate;4-[2-[[4-[3-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is NGJDBRFHYNSRFW-OXXAGKFYSA-N. The full InChI is InChI=1S/C29H32N6O.C28H35N5O.C27H33F2N5.C27H36N6O.C27H33N5O3.2C26H32FN5O2.C26H31N5O3.C26H33N5O.C25H29F2N5/c36-27-6-4-22(5-7-27)10-16-31-29-32-17-11-28(34-29)24-2-1-3-26(20-24)33-25-12-18-35(19-13-25)21-23-8-14-30-15-9-23;1-2-29-23-17-24-8-9-25(18-23)33(24)19-21-4-3-5-22(16-21)27-13-15-31-28(32-27)30-14-12-20-6-10-26(34)11-7-20;1-2-34(19-22-6-4-10-30-17-22)18-21-5-3-7-23(13-21)26-9-12-32-27(33-26)31-11-8-20-14-24(28)16-25(29)15-20;1-2-32(18-19-33-16-14-28-15-17-33)21-23-4-3-5-24(20-23)26-11-13-30-27(31-26)29-12-10-22-6-8-25(34)9-7-22;1-3-32(22-16-25(30-17-22)26(34)35-2)18-20-5-4-6-21(15-20)24-12-14-29-27(31-24)28-13-11-19-7-9-23(33)10-8-19;2*1-17-15-32(18(2)14-30-17)16-20-4-6-22(27)21(12-20)23-9-11-29-26(31-23)28-10-8-19-5-7-25(34-3)24(33)13-19;32-23-6-2-3-19(16-23)9-11-28-26-29-12-10-24(30-26)21-5-1-4-20(15-21)17-31-14-13-27-22(18-31)7-8-25(33)34;1-3-22-17-27-14-15-31(22)18-21-5-4-19(2)24(16-21)25-11-13-29-26(30-25)28-12-10-20-6-8-23(32)9-7-20;1-17-15-32(18(2)14-30-17)16-20-4-3-5-21(10-20)24-7-9-29-25(31-24)28-8-6-19-11-22(26)13-23(27)12-19/h1-9,11,14-15,17,20,25,33,36H,10,12-13,16,18-19,21H2,(H,31,32,34);3-7,10-11,13,15-16,23-25,29,34H,2,8-9,12,14,17-19H2,1H3,(H,30,31,32);3,5,7,9,12-16,22,30H,2,4,6,8,10-11,17-19H2,1H3,(H,31,32,33);3-9,11,13,20,28,34H,2,10,12,14-19,21H2,1H3,(H,29,30,31);4-10,12,14-15,22,25,30,33H,3,11,13,16-18H2,1-2H3,(H,28,29,31);2*4-7,9,11-13,17-18,30,33H,8,10,14-16H2,1-3H3,(H,28,29,31);1-6,10,12,15-16,22,27,32H,7-9,11,13-14,17-18H2,(H,33,34)(H,28,29,30);4-9,11,13,16,22,27,32H,3,10,12,14-15,17-18H2,1-2H3,(H,28,29,30);3-5,7,9-13,17-18,30H,6,8,14-16H2,1-2H3,(H,28,29,31)/t;;22-;;22-,25-;2*17-,18-;;;17-,18-/m..1.010..0/s1.
What are the key properties of N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;4-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[4-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate;4-[2-[[4-[3-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;4-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[4-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate;4-[2-[[4-[3-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 4601.88 g/mol, XLogP of 40.01, 90 rotatable bonds, 29 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;4-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[4-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate;4-[2-[[4-[3-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 159773025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).