N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[2-[[4-[3-[[(3R)-3-benzylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]naphthalen-1-ol;3-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C269H317ClF6N50O9S — CID 158408269

IUPACN-(3-aminopropyl)-N-[[3-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[2-[[4-[3-[[(3R)-3-benzylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]naphthalen-1-ol;3-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCC(C)C1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.CCN(CC[C@@H]1CCCN1)Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.CCN(CC[C@@H]1CCCN1)Cc1cccc(-c2ccnc(NCCc3cccc(O)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)c4ccccc34)n2)c1)C1CCNCC1.CC[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(NCCc3cccc(F)c3)ncc2F)c1.C[C@@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.C[C@H]1CCCCN1Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1.Oc1ccc(CCNc2nccc(-c3cccc(CN4CCN[C@@H](Cc5c[nH]c6ccccc56)C4)c3)n2)cc1.Oc1ccc(CCNc2nccc(-c3cccc(CN4CCN[C@H](Cc5ccccc5)C4)c3)n2)cc1
InChIInChI=1S/C32H34N6O.C30H35N5O.C30H33N5O.2C27H35N5O.C26H33N5O.C25H29ClN4O.C25H29F2N5.C24H27F2N5.C23H27F2N5O2S/c39-28-10-8-23(9-11-28)12-14-34-32-35-15-13-30(37-32)25-5-3-4-24(18-25)21-38-17-16-33-27(22-38)19-26-20-36-31-7-2-1-6-29(26)31;1-2-35(25-13-16-31-17-14-25)21-22-6-5-7-24(20-22)28-15-19-33-30(34-28)32-18-12-23-10-11-29(36)27-9-4-3-8-26(23)27;36-28-11-9-23(10-12-28)13-15-32-30-33-16-14-29(34-30)26-8-4-7-25(19-26)21-35-18-17-31-27(22-35)20-24-5-2-1-3-6-24;1-2-32(17-13-24-9-5-14-28-24)20-22-7-3-8-23(18-22)26-12-16-30-27(31-26)29-15-11-21-6-4-10-25(33)19-21;1-2-32(18-14-24-7-4-15-28-24)20-22-5-3-6-23(19-22)26-13-17-30-27(31-26)29-16-12-21-8-10-25(33)11-9-21;1-19(2)25-17-27-14-15-31(25)18-21-4-3-5-22(16-21)24-11-13-29-26(30-24)28-12-10-20-6-8-23(32)9-7-20;1-18-5-2-3-14-30(18)17-20-6-4-7-21(15-20)23-11-13-28-25(29-23)27-12-10-19-8-9-24(31)22(26)16-19;1-2-23-16-28-10-11-32(23)17-19-4-3-5-20(12-19)24-7-9-30-25(31-24)29-8-6-18-13-21(26)15-22(27)14-18;1-17-15-27-9-10-31(17)16-19-3-2-4-20(11-19)23-6-8-29-24(30-23)28-7-5-18-12-21(25)14-22(26)13-18;1-33(31,32)30(12-4-10-26)16-18-6-2-7-19(13-18)22-21(25)15-28-23(29-22)27-11-9-17-5-3-8-20(24)14-17/h1-11,13,15,18,20,27,33,36,39H,12,14,16-17,19,21-22H2,(H,34,35,37);3-11,15,19-20,25,31,36H,2,12-14,16-18,21H2,1H3,(H,32,33,34);1-12,14,16,19,27,31,36H,13,15,17-18,20-22H2,(H,32,33,34);3-4,6-8,10,12,16,18-19,24,28,33H,2,5,9,11,13-15,17,20H2,1H3,(H,29,30,31);3,5-6,8-11,13,17,19,24,28,33H,2,4,7,12,14-16,18,20H2,1H3,(H,29,30,31);3-9,11,13,16,19,25,27,32H,10,12,14-15,17-18H2,1-2H3,(H,28,29,30);4,6-9,11,13,15-16,18,31H,2-3,5,10,12,14,17H2,1H3,(H,27,28,29);3-5,7,9,12-15,23,28H,2,6,8,10-11,16-17H2,1H3,(H,29,30,31);2-4,6,8,11-14,17,27H,5,7,9-10,15-16H2,1H3,(H,28,29,30);2-3,5-8,13-15H,4,9-12,16,26H2,1H3,(H,27,28,29)/t27-;;27-;2*24-;;18-;23-;17-;/m0.100.001./s1
InChIKeyGYYWITRXVLQSME-GSBWXURQSA-N
MW4576.34 g/mol
LogP44.47
Rot. Bonds90

About N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[2-[[4-[3-[[(3R)-3-benzylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]naphthalen-1-ol;3-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[2-[[4-[3-[[(3R)-3-benzylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]naphthalen-1-ol;3-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 158408269) has the molecular formula C269H317ClF6N50O9S and a molecular weight of 4576.34 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[2-[[4-[3-[[(3R)-3-benzylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]naphthalen-1-ol;3-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[[3-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[2-[[4-[3-[[(3R)-3-benzylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]naphthalen-1-ol;3-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID158408269
Molecular FormulaC269H317ClF6N50O9S
Molecular Weight4576.34 g/mol
Exact Mass4572.52
IUPAC NameN-(3-aminopropyl)-N-[[3-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[2-[[4-[3-[[(3R)-3-benzylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]naphthalen-1-ol;3-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCC(C)C1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.CCN(CC[C@@H]1CCCN1)Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.CCN(CC[C@@H]1CCCN1)Cc1cccc(-c2ccnc(NCCc3cccc(O)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)c4ccccc34)n2)c1)C1CCNCC1.CC[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(NCCc3cccc(F)c3)ncc2F)c1.C[C@@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.C[C@H]1CCCCN1Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1.Oc1ccc(CCNc2nccc(-c3cccc(CN4CCN[C@@H](Cc5c[nH]c6ccccc56)C4)c3)n2)cc1.Oc1ccc(CCNc2nccc(-c3cccc(CN4CCN[C@H](Cc5ccccc5)C4)c3)n2)cc1
InChIInChI=1S/C32H34N6O.C30H35N5O.C30H33N5O.2C27H35N5O.C26H33N5O.C25H29ClN4O.C25H29F2N5.C24H27F2N5.C23H27F2N5O2S/c39-28-10-8-23(9-11-28)12-14-34-32-35-15-13-30(37-32)25-5-3-4-24(18-25)21-38-17-16-33-27(22-38)19-26-20-36-31-7-2-1-6-29(26)31;1-2-35(25-13-16-31-17-14-25)21-22-6-5-7-24(20-22)28-15-19-33-30(34-28)32-18-12-23-10-11-29(36)27-9-4-3-8-26(23)27;36-28-11-9-23(10-12-28)13-15-32-30-33-16-14-29(34-30)26-8-4-7-25(19-26)21-35-18-17-31-27(22-35)20-24-5-2-1-3-6-24;1-2-32(17-13-24-9-5-14-28-24)20-22-7-3-8-23(18-22)26-12-16-30-27(31-26)29-15-11-21-6-4-10-25(33)19-21;1-2-32(18-14-24-7-4-15-28-24)20-22-5-3-6-23(19-22)26-13-17-30-27(31-26)29-16-12-21-8-10-25(33)11-9-21;1-19(2)25-17-27-14-15-31(25)18-21-4-3-5-22(16-21)24-11-13-29-26(30-24)28-12-10-20-6-8-23(32)9-7-20;1-18-5-2-3-14-30(18)17-20-6-4-7-21(15-20)23-11-13-28-25(29-23)27-12-10-19-8-9-24(31)22(26)16-19;1-2-23-16-28-10-11-32(23)17-19-4-3-5-20(12-19)24-7-9-30-25(31-24)29-8-6-18-13-21(26)15-22(27)14-18;1-17-15-27-9-10-31(17)16-19-3-2-4-20(11-19)23-6-8-29-24(30-23)28-7-5-18-12-21(25)14-22(26)13-18;1-33(31,32)30(12-4-10-26)16-18-6-2-7-19(13-18)22-21(25)15-28-23(29-22)27-11-9-17-5-3-8-20(24)14-17/h1-11,13,15,18,20,27,33,36,39H,12,14,16-17,19,21-22H2,(H,34,35,37);3-11,15,19-20,25,31,36H,2,12-14,16-18,21H2,1H3,(H,32,33,34);1-12,14,16,19,27,31,36H,13,15,17-18,20-22H2,(H,32,33,34);3-4,6-8,10,12,16,18-19,24,28,33H,2,5,9,11,13-15,17,20H2,1H3,(H,29,30,31);3,5-6,8-11,13,17,19,24,28,33H,2,4,7,12,14-16,18,20H2,1H3,(H,29,30,31);3-9,11,13,16,19,25,27,32H,10,12,14-15,17-18H2,1-2H3,(H,28,29,30);4,6-9,11,13,15-16,18,31H,2-3,5,10,12,14,17H2,1H3,(H,27,28,29);3-5,7,9,12-15,23,28H,2,6,8,10-11,16-17H2,1H3,(H,29,30,31);2-4,6,8,11-14,17,27H,5,7,9-10,15-16H2,1H3,(H,28,29,30);2-3,5-8,13-15H,4,9-12,16,26H2,1H3,(H,27,28,29)/t27-;;27-;2*24-;;18-;23-;17-;/m0.100.001./s1
InChIKeyGYYWITRXVLQSME-GSBWXURQSA-N
XLogP44.47
TPSA724.30 Ų
H-Bond Donors27
H-Bond Acceptors57
Rotatable Bonds90
Heavy Atoms336
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004576.34
LogP ≤ 544.47
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1057

Analyze N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[2-[[4-[3-[[(3R)-3-benzylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]naphthalen-1-ol;3-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol with MolForge

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What is the IUPAC name of N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[2-[[4-[3-[[(3R)-3-benzylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]naphthalen-1-ol;3-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[2-[[4-[3-[[(3R)-3-benzylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]naphthalen-1-ol;3-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 158408269) is N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[2-[[4-[3-[[(3R)-3-benzylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]naphthalen-1-ol;3-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[2-[[4-[3-[[(3R)-3-benzylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]naphthalen-1-ol;3-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[2-[[4-[3-[[(3R)-3-benzylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]naphthalen-1-ol;3-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is CC(C)C1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.CCN(CC[C@@H]1CCCN1)Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.CCN(CC[C@@H]1CCCN1)Cc1cccc(-c2ccnc(NCCc3cccc(O)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)c4ccccc34)n2)c1)C1CCNCC1.CC[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(NCCc3cccc(F)c3)ncc2F)c1.C[C@@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.C[C@H]1CCCCN1Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1.Oc1ccc(CCNc2nccc(-c3cccc(CN4CCN[C@@H](Cc5c[nH]c6ccccc56)C4)c3)n2)cc1.Oc1ccc(CCNc2nccc(-c3cccc(CN4CCN[C@H](Cc5ccccc5)C4)c3)n2)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[2-[[4-[3-[[(3R)-3-benzylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]naphthalen-1-ol;3-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is GYYWITRXVLQSME-GSBWXURQSA-N. The full InChI is InChI=1S/C32H34N6O.C30H35N5O.C30H33N5O.2C27H35N5O.C26H33N5O.C25H29ClN4O.C25H29F2N5.C24H27F2N5.C23H27F2N5O2S/c39-28-10-8-23(9-11-28)12-14-34-32-35-15-13-30(37-32)25-5-3-4-24(18-25)21-38-17-16-33-27(22-38)19-26-20-36-31-7-2-1-6-29(26)31;1-2-35(25-13-16-31-17-14-25)21-22-6-5-7-24(20-22)28-15-19-33-30(34-28)32-18-12-23-10-11-29(36)27-9-4-3-8-26(23)27;36-28-11-9-23(10-12-28)13-15-32-30-33-16-14-29(34-30)26-8-4-7-25(19-26)21-35-18-17-31-27(22-35)20-24-5-2-1-3-6-24;1-2-32(17-13-24-9-5-14-28-24)20-22-7-3-8-23(18-22)26-12-16-30-27(31-26)29-15-11-21-6-4-10-25(33)19-21;1-2-32(18-14-24-7-4-15-28-24)20-22-5-3-6-23(19-22)26-13-17-30-27(31-26)29-16-12-21-8-10-25(33)11-9-21;1-19(2)25-17-27-14-15-31(25)18-21-4-3-5-22(16-21)24-11-13-29-26(30-24)28-12-10-20-6-8-23(32)9-7-20;1-18-5-2-3-14-30(18)17-20-6-4-7-21(15-20)23-11-13-28-25(29-23)27-12-10-19-8-9-24(31)22(26)16-19;1-2-23-16-28-10-11-32(23)17-19-4-3-5-20(12-19)24-7-9-30-25(31-24)29-8-6-18-13-21(26)15-22(27)14-18;1-17-15-27-9-10-31(17)16-19-3-2-4-20(11-19)23-6-8-29-24(30-23)28-7-5-18-12-21(25)14-22(26)13-18;1-33(31,32)30(12-4-10-26)16-18-6-2-7-19(13-18)22-21(25)15-28-23(29-22)27-11-9-17-5-3-8-20(24)14-17/h1-11,13,15,18,20,27,33,36,39H,12,14,16-17,19,21-22H2,(H,34,35,37);3-11,15,19-20,25,31,36H,2,12-14,16-18,21H2,1H3,(H,32,33,34);1-12,14,16,19,27,31,36H,13,15,17-18,20-22H2,(H,32,33,34);3-4,6-8,10,12,16,18-19,24,28,33H,2,5,9,11,13-15,17,20H2,1H3,(H,29,30,31);3,5-6,8-11,13,17,19,24,28,33H,2,4,7,12,14-16,18,20H2,1H3,(H,29,30,31);3-9,11,13,16,19,25,27,32H,10,12,14-15,17-18H2,1-2H3,(H,28,29,30);4,6-9,11,13,15-16,18,31H,2-3,5,10,12,14,17H2,1H3,(H,27,28,29);3-5,7,9,12-15,23,28H,2,6,8,10-11,16-17H2,1H3,(H,29,30,31);2-4,6,8,11-14,17,27H,5,7,9-10,15-16H2,1H3,(H,28,29,30);2-3,5-8,13-15H,4,9-12,16,26H2,1H3,(H,27,28,29)/t27-;;27-;2*24-;;18-;23-;17-;/m0.100.001./s1.
What are the key properties of N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[2-[[4-[3-[[(3R)-3-benzylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]naphthalen-1-ol;3-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[2-[[4-[3-[[(3R)-3-benzylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]naphthalen-1-ol;3-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 4576.34 g/mol, XLogP of 44.47, 90 rotatable bonds, 27 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[2-[[4-[3-[[(3R)-3-benzylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]naphthalen-1-ol;3-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[2-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 158408269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).