N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-chlorophenol;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C245H285Cl5F4N52O7 — CID 161412072

IUPACN-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-chlorophenol;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCC(C)(C)NCc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1.CC(C)(C)NCc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.CC(C)NCc1cccc(-c2ccnc(NCc3ccc(O)c(Cl)c3)n2)c1.CCC1CN(C)CCN1Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.CCN1CCN(Cc2cccc(-c3ccnc(NCCc4cc(F)cc(F)c4)n3)c2)[C@@H](C)C1.COc1ccc(CCNc2nccc(-c3cccc(CN4CCNC[C@@H]4C)c3)n2)cc1Cl.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc(N)c(Cl)c3)n2)c1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3nn[nH]n3)n2)c1.Cc1ncccc1C(=O)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(C)C.Oc1ccc(CCNc2nccc(-c3cccc(CN4CCN[C@H](c5ccccc5)C4)c3)n2)cc1
InChIInChI=1S/C29H30ClN5O2.C29H31N5O.2C26H31F2N5.C25H30ClN5O.C24H29ClN6.C23H27ClN4O.C23H28N4O.C21H23ClN4O.C19H25N9/c1-19(2)35(28(37)24-8-5-13-31-20(24)3)18-22-6-4-7-23(16-22)26-12-15-33-29(34-26)32-14-11-21-9-10-27(36)25(30)17-21;35-26-11-9-22(10-12-26)13-15-31-29-32-16-14-27(33-29)25-8-4-5-23(19-25)20-34-18-17-30-28(21-34)24-6-2-1-3-7-24;1-3-24-18-32(2)11-12-33(24)17-20-5-4-6-21(13-20)25-8-10-30-26(31-25)29-9-7-19-14-22(27)16-23(28)15-19;1-3-32-11-12-33(19(2)17-32)18-21-5-4-6-22(13-21)25-8-10-30-26(31-25)29-9-7-20-14-23(27)16-24(28)15-20;1-18-16-27-12-13-31(18)17-20-4-3-5-21(14-20)23-9-11-29-25(30-23)28-10-8-19-6-7-24(32-2)22(26)15-19;1-17-15-27-11-12-31(17)16-19-3-2-4-20(13-19)23-8-10-29-24(30-23)28-9-7-18-5-6-22(26)21(25)14-18;1-23(2,3)27-15-17-5-4-6-18(13-17)20-10-12-26-22(28-20)25-11-9-16-7-8-21(29)19(24)14-16;1-23(2,3)26-16-18-5-4-6-19(15-18)21-12-14-25-22(27-21)24-13-11-17-7-9-20(28)10-8-17;1-14(2)24-12-15-4-3-5-17(10-15)19-8-9-23-21(26-19)25-13-16-6-7-20(27)18(22)11-16;1-14-12-20-9-10-28(14)13-15-3-2-4-16(11-15)17-5-7-21-19(23-17)22-8-6-18-24-26-27-25-18/h4-10,12-13,15-17,19,36H,11,14,18H2,1-3H3,(H,32,33,34);1-12,14,16,19,28,30,35H,13,15,17-18,20-21H2,(H,31,32,33);4-6,8,10,13-16,24H,3,7,9,11-12,17-18H2,1-2H3,(H,29,30,31);4-6,8,10,13-16,19H,3,7,9,11-12,17-18H2,1-2H3,(H,29,30,31);3-7,9,11,14-15,18,27H,8,10,12-13,16-17H2,1-2H3,(H,28,29,30);2-6,8,10,13-14,17,27H,7,9,11-12,15-16,26H2,1H3,(H,28,29,30);4-8,10,12-14,27,29H,9,11,15H2,1-3H3,(H,25,26,28);4-10,12,14-15,26,28H,11,13,16H2,1-3H3,(H,24,25,27);3-11,14,24,27H,12-13H2,1-2H3,(H,23,25,26);2-5,7,11,14,20H,6,8-10,12-13H2,1H3,(H,21,22,23)(H,24,25,26,27)/t;28-;;19-;18-;17-;;;;14-/m.0.000...0/s1
InChIKeyVVPFPGMUMURQGM-XUOJYTEPSA-N
MW4323.59 g/mol
LogP43.00
Rot. Bonds76

About N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-chlorophenol;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-chlorophenol;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 161412072) has the molecular formula C245H285Cl5F4N52O7 and a molecular weight of 4323.59 g/mol. Its IUPAC name is N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-chlorophenol;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound NameN-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-chlorophenol;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID161412072
Molecular FormulaC245H285Cl5F4N52O7
Molecular Weight4323.59 g/mol
Exact Mass4318.19
IUPAC NameN-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-chlorophenol;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCC(C)(C)NCc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1.CC(C)(C)NCc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.CC(C)NCc1cccc(-c2ccnc(NCc3ccc(O)c(Cl)c3)n2)c1.CCC1CN(C)CCN1Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.CCN1CCN(Cc2cccc(-c3ccnc(NCCc4cc(F)cc(F)c4)n3)c2)[C@@H](C)C1.COc1ccc(CCNc2nccc(-c3cccc(CN4CCNC[C@@H]4C)c3)n2)cc1Cl.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc(N)c(Cl)c3)n2)c1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3nn[nH]n3)n2)c1.Cc1ncccc1C(=O)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(C)C.Oc1ccc(CCNc2nccc(-c3cccc(CN4CCN[C@H](c5ccccc5)C4)c3)n2)cc1
InChIInChI=1S/C29H30ClN5O2.C29H31N5O.2C26H31F2N5.C25H30ClN5O.C24H29ClN6.C23H27ClN4O.C23H28N4O.C21H23ClN4O.C19H25N9/c1-19(2)35(28(37)24-8-5-13-31-20(24)3)18-22-6-4-7-23(16-22)26-12-15-33-29(34-26)32-14-11-21-9-10-27(36)25(30)17-21;35-26-11-9-22(10-12-26)13-15-31-29-32-16-14-27(33-29)25-8-4-5-23(19-25)20-34-18-17-30-28(21-34)24-6-2-1-3-7-24;1-3-24-18-32(2)11-12-33(24)17-20-5-4-6-21(13-20)25-8-10-30-26(31-25)29-9-7-19-14-22(27)16-23(28)15-19;1-3-32-11-12-33(19(2)17-32)18-21-5-4-6-22(13-21)25-8-10-30-26(31-25)29-9-7-20-14-23(27)16-24(28)15-20;1-18-16-27-12-13-31(18)17-20-4-3-5-21(14-20)23-9-11-29-25(30-23)28-10-8-19-6-7-24(32-2)22(26)15-19;1-17-15-27-11-12-31(17)16-19-3-2-4-20(13-19)23-8-10-29-24(30-23)28-9-7-18-5-6-22(26)21(25)14-18;1-23(2,3)27-15-17-5-4-6-18(13-17)20-10-12-26-22(28-20)25-11-9-16-7-8-21(29)19(24)14-16;1-23(2,3)26-16-18-5-4-6-19(15-18)21-12-14-25-22(27-21)24-13-11-17-7-9-20(28)10-8-17;1-14(2)24-12-15-4-3-5-17(10-15)19-8-9-23-21(26-19)25-13-16-6-7-20(27)18(22)11-16;1-14-12-20-9-10-28(14)13-15-3-2-4-16(11-15)17-5-7-21-19(23-17)22-8-6-18-24-26-27-25-18/h4-10,12-13,15-17,19,36H,11,14,18H2,1-3H3,(H,32,33,34);1-12,14,16,19,28,30,35H,13,15,17-18,20-21H2,(H,31,32,33);4-6,8,10,13-16,24H,3,7,9,11-12,17-18H2,1-2H3,(H,29,30,31);4-6,8,10,13-16,19H,3,7,9,11-12,17-18H2,1-2H3,(H,29,30,31);3-7,9,11,14-15,18,27H,8,10,12-13,16-17H2,1-2H3,(H,28,29,30);2-6,8,10,13-14,17,27H,7,9,11-12,15-16,26H2,1H3,(H,28,29,30);4-8,10,12-14,27,29H,9,11,15H2,1-3H3,(H,25,26,28);4-10,12,14-15,26,28H,11,13,16H2,1-3H3,(H,24,25,27);3-11,14,24,27H,12-13H2,1-2H3,(H,23,25,26);2-5,7,11,14,20H,6,8-10,12-13H2,1H3,(H,21,22,23)(H,24,25,26,27)/t;28-;;19-;18-;17-;;;;14-/m.0.000...0/s1
InChIKeyVVPFPGMUMURQGM-XUOJYTEPSA-N
XLogP43.00
TPSA712.29 Ų
H-Bond Donors24
H-Bond Acceptors57
Rotatable Bonds76
Heavy Atoms313
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004323.59
LogP ≤ 543.00
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1057

Analyze N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-chlorophenol;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-chlorophenol;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-chlorophenol;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 161412072) is N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-chlorophenol;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-chlorophenol;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-chlorophenol;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is CC(C)(C)NCc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1.CC(C)(C)NCc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.CC(C)NCc1cccc(-c2ccnc(NCc3ccc(O)c(Cl)c3)n2)c1.CCC1CN(C)CCN1Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.CCN1CCN(Cc2cccc(-c3ccnc(NCCc4cc(F)cc(F)c4)n3)c2)[C@@H](C)C1.COc1ccc(CCNc2nccc(-c3cccc(CN4CCNC[C@@H]4C)c3)n2)cc1Cl.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc(N)c(Cl)c3)n2)c1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3nn[nH]n3)n2)c1.Cc1ncccc1C(=O)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(C)C.Oc1ccc(CCNc2nccc(-c3cccc(CN4CCN[C@H](c5ccccc5)C4)c3)n2)cc1.
What is the InChIKey of N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-chlorophenol;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is VVPFPGMUMURQGM-XUOJYTEPSA-N. The full InChI is InChI=1S/C29H30ClN5O2.C29H31N5O.2C26H31F2N5.C25H30ClN5O.C24H29ClN6.C23H27ClN4O.C23H28N4O.C21H23ClN4O.C19H25N9/c1-19(2)35(28(37)24-8-5-13-31-20(24)3)18-22-6-4-7-23(16-22)26-12-15-33-29(34-26)32-14-11-21-9-10-27(36)25(30)17-21;35-26-11-9-22(10-12-26)13-15-31-29-32-16-14-27(33-29)25-8-4-5-23(19-25)20-34-18-17-30-28(21-34)24-6-2-1-3-7-24;1-3-24-18-32(2)11-12-33(24)17-20-5-4-6-21(13-20)25-8-10-30-26(31-25)29-9-7-19-14-22(27)16-23(28)15-19;1-3-32-11-12-33(19(2)17-32)18-21-5-4-6-22(13-21)25-8-10-30-26(31-25)29-9-7-20-14-23(27)16-24(28)15-20;1-18-16-27-12-13-31(18)17-20-4-3-5-21(14-20)23-9-11-29-25(30-23)28-10-8-19-6-7-24(32-2)22(26)15-19;1-17-15-27-11-12-31(17)16-19-3-2-4-20(13-19)23-8-10-29-24(30-23)28-9-7-18-5-6-22(26)21(25)14-18;1-23(2,3)27-15-17-5-4-6-18(13-17)20-10-12-26-22(28-20)25-11-9-16-7-8-21(29)19(24)14-16;1-23(2,3)26-16-18-5-4-6-19(15-18)21-12-14-25-22(27-21)24-13-11-17-7-9-20(28)10-8-17;1-14(2)24-12-15-4-3-5-17(10-15)19-8-9-23-21(26-19)25-13-16-6-7-20(27)18(22)11-16;1-14-12-20-9-10-28(14)13-15-3-2-4-16(11-15)17-5-7-21-19(23-17)22-8-6-18-24-26-27-25-18/h4-10,12-13,15-17,19,36H,11,14,18H2,1-3H3,(H,32,33,34);1-12,14,16,19,28,30,35H,13,15,17-18,20-21H2,(H,31,32,33);4-6,8,10,13-16,24H,3,7,9,11-12,17-18H2,1-2H3,(H,29,30,31);4-6,8,10,13-16,19H,3,7,9,11-12,17-18H2,1-2H3,(H,29,30,31);3-7,9,11,14-15,18,27H,8,10,12-13,16-17H2,1-2H3,(H,28,29,30);2-6,8,10,13-14,17,27H,7,9,11-12,15-16,26H2,1H3,(H,28,29,30);4-8,10,12-14,27,29H,9,11,15H2,1-3H3,(H,25,26,28);4-10,12,14-15,26,28H,11,13,16H2,1-3H3,(H,24,25,27);3-11,14,24,27H,12-13H2,1-2H3,(H,23,25,26);2-5,7,11,14,20H,6,8-10,12-13H2,1H3,(H,21,22,23)(H,24,25,26,27)/t;28-;;19-;18-;17-;;;;14-/m.0.000...0/s1.
What are the key properties of N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-chlorophenol;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-chlorophenol;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 4323.59 g/mol, XLogP of 43.00, 76 rotatable bonds, 24 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-chlorophenol;4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 161412072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).