4-[2-[[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorocyclohexyl)ethyl]-4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;3-[4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid

C254H312F12N50O8S — CID 158531359

IUPAC4-[2-[[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorocyclohexyl)ethyl]-4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;3-[4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid
SMILESCCC(CCCN)Nc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.CCN(Cc1cccc(-c2ccnc(NCCC3CC(F)CC(F)C3)n2)c1)C[C@@H]1CCCN1.CCN(Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCNC1.CCN(Cc1cccc(-c2ccnc(NCCc3cccs3)n2)c1)C[C@@H]1CCNC1.CCNC1CC2CCC(C1)N2Cc1cccc(-c2ccnc(NCCc3cccc(O)c3)n2)c1.COc1ccc(CCNc2nccc(-c3cc(CN4C[C@@H](C)NC[C@@H]4C)ccc3F)n2)cc1O.COc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(NCCc2cc(F)cc(F)c2)n1.C[C@@H]1CN[C@@H](C)CN1Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.C[C@H]1CNCCN1Cc1ccc(F)c(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.O=C(O)CCC1CN(Cc2cccc(-c3ccnc(NCCc4ccc(O)cc4)n3)c2)CCN1
InChIInChI=1S/C28H35N5O.C26H37F2N5.C26H31F2N5.C26H32FN5O2.C26H31N5O3.C25H29F2N5O.C25H29F2N5.C24H26F3N5.C24H31N5O.C24H31N5S/c1-2-29-23-17-24-9-10-25(18-23)33(24)19-21-6-3-7-22(15-21)27-12-14-31-28(32-27)30-13-11-20-5-4-8-26(34)16-20;1-2-33(18-24-7-4-10-29-24)17-20-5-3-6-21(13-20)25-9-12-31-26(32-25)30-11-8-19-14-22(27)16-23(28)15-19;1-2-33(18-21-6-9-29-16-21)17-20-4-3-5-22(12-20)25-8-11-31-26(32-25)30-10-7-19-13-23(27)15-24(28)14-19;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;32-23-7-4-19(5-8-23)10-12-28-26-29-13-11-24(30-26)21-3-1-2-20(16-21)17-31-15-14-27-22(18-31)6-9-25(33)34;1-17-15-28-9-10-32(17)16-19-3-4-24(33-2)22(13-19)23-6-8-30-25(31-23)29-7-5-18-11-20(26)14-21(27)12-18;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;1-16-14-28-8-9-32(16)15-18-2-3-22(27)21(12-18)23-5-7-30-24(31-23)29-6-4-17-10-19(25)13-20(26)11-17;1-2-20(7-4-14-25)28-21-6-3-5-19(17-21)23-13-16-27-24(29-23)26-15-12-18-8-10-22(30)11-9-18;1-2-29(18-20-8-11-25-16-20)17-19-5-3-6-21(15-19)23-10-13-27-24(28-23)26-12-9-22-7-4-14-30-22/h3-8,12,14-16,23-25,29,34H,2,9-11,13,17-19H2,1H3,(H,30,31,32);3,5-6,9,12-13,19,22-24,29H,2,4,7-8,10-11,14-18H2,1H3,(H,30,31,32);3-5,8,11-15,21,29H,2,6-7,9-10,16-18H2,1H3,(H,30,31,32);4-7,9,11-13,17-18,30,33H,8,10,14-16H2,1-3H3,(H,28,29,31);1-5,7-8,11,13,16,22,27,32H,6,9-10,12,14-15,17-18H2,(H,33,34)(H,28,29,30);3-4,6,8,11-14,17,28H,5,7,9-10,15-16H2,1-2H3,(H,29,30,31);3-5,7,9-13,17-18,30H,6,8,14-16H2,1-2H3,(H,28,29,31);2-3,5,7,10-13,16,28H,4,6,8-9,14-15H2,1H3,(H,29,30,31);3,5-6,8-11,13,16-17,20,28,30H,2,4,7,12,14-15,25H2,1H3,(H,26,27,29);3-7,10,13-15,20,25H,2,8-9,11-12,16-18H2,1H3,(H,26,27,28)/t;19?,22?,23?,24-;21-;17-,18+;;17-;17-,18+;16-;;20-/m.001.000.1/s1
InChIKeyHNKJEMXSFZNTHM-WVJVZXMTSA-N
MW4453.67 g/mol
LogP41.96
Rot. Bonds90

About 4-[2-[[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorocyclohexyl)ethyl]-4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;3-[4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid

4-[2-[[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorocyclohexyl)ethyl]-4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;3-[4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid (PubChem CID 158531359) has the molecular formula C254H312F12N50O8S and a molecular weight of 4453.67 g/mol. Its IUPAC name is 4-[2-[[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorocyclohexyl)ethyl]-4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;3-[4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name4-[2-[[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorocyclohexyl)ethyl]-4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;3-[4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid
PubChem CID158531359
Molecular FormulaC254H312F12N50O8S
Molecular Weight4453.67 g/mol
Exact Mass4450.51
IUPAC Name4-[2-[[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorocyclohexyl)ethyl]-4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;3-[4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid
SMILESCCC(CCCN)Nc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.CCN(Cc1cccc(-c2ccnc(NCCC3CC(F)CC(F)C3)n2)c1)C[C@@H]1CCCN1.CCN(Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCNC1.CCN(Cc1cccc(-c2ccnc(NCCc3cccs3)n2)c1)C[C@@H]1CCNC1.CCNC1CC2CCC(C1)N2Cc1cccc(-c2ccnc(NCCc3cccc(O)c3)n2)c1.COc1ccc(CCNc2nccc(-c3cc(CN4C[C@@H](C)NC[C@@H]4C)ccc3F)n2)cc1O.COc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(NCCc2cc(F)cc(F)c2)n1.C[C@@H]1CN[C@@H](C)CN1Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.C[C@H]1CNCCN1Cc1ccc(F)c(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.O=C(O)CCC1CN(Cc2cccc(-c3ccnc(NCCc4ccc(O)cc4)n3)c2)CCN1
InChIInChI=1S/C28H35N5O.C26H37F2N5.C26H31F2N5.C26H32FN5O2.C26H31N5O3.C25H29F2N5O.C25H29F2N5.C24H26F3N5.C24H31N5O.C24H31N5S/c1-2-29-23-17-24-9-10-25(18-23)33(24)19-21-6-3-7-22(15-21)27-12-14-31-28(32-27)30-13-11-20-5-4-8-26(34)16-20;1-2-33(18-24-7-4-10-29-24)17-20-5-3-6-21(13-20)25-9-12-31-26(32-25)30-11-8-19-14-22(27)16-23(28)15-19;1-2-33(18-21-6-9-29-16-21)17-20-4-3-5-22(12-20)25-8-11-31-26(32-25)30-10-7-19-13-23(27)15-24(28)14-19;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;32-23-7-4-19(5-8-23)10-12-28-26-29-13-11-24(30-26)21-3-1-2-20(16-21)17-31-15-14-27-22(18-31)6-9-25(33)34;1-17-15-28-9-10-32(17)16-19-3-4-24(33-2)22(13-19)23-6-8-30-25(31-23)29-7-5-18-11-20(26)14-21(27)12-18;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;1-16-14-28-8-9-32(16)15-18-2-3-22(27)21(12-18)23-5-7-30-24(31-23)29-6-4-17-10-19(25)13-20(26)11-17;1-2-20(7-4-14-25)28-21-6-3-5-19(17-21)23-13-16-27-24(29-23)26-15-12-18-8-10-22(30)11-9-18;1-2-29(18-20-8-11-25-16-20)17-19-5-3-6-21(15-19)23-10-13-27-24(28-23)26-12-9-22-7-4-14-30-22/h3-8,12,14-16,23-25,29,34H,2,9-11,13,17-19H2,1H3,(H,30,31,32);3,5-6,9,12-13,19,22-24,29H,2,4,7-8,10-11,14-18H2,1H3,(H,30,31,32);3-5,8,11-15,21,29H,2,6-7,9-10,16-18H2,1H3,(H,30,31,32);4-7,9,11-13,17-18,30,33H,8,10,14-16H2,1-3H3,(H,28,29,31);1-5,7-8,11,13,16,22,27,32H,6,9-10,12,14-15,17-18H2,(H,33,34)(H,28,29,30);3-4,6,8,11-14,17,28H,5,7,9-10,15-16H2,1-2H3,(H,29,30,31);3-5,7,9-13,17-18,30H,6,8,14-16H2,1-2H3,(H,28,29,31);2-3,5,7,10-13,16,28H,4,6,8-9,14-15H2,1H3,(H,29,30,31);3,5-6,8-11,13,16-17,20,28,30H,2,4,7,12,14-15,25H2,1H3,(H,26,27,29);3-7,10,13-15,20,25H,2,8-9,11-12,16-18H2,1H3,(H,26,27,28)/t;19?,22?,23?,24-;21-;17-,18+;;17-;17-,18+;16-;;20-/m.001.000.1/s1
InChIKeyHNKJEMXSFZNTHM-WVJVZXMTSA-N
XLogP41.96
TPSA690.26 Ų
H-Bond Donors26
H-Bond Acceptors58
Rotatable Bonds90
Heavy Atoms325
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004453.67
LogP ≤ 541.96
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1058

Analyze 4-[2-[[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorocyclohexyl)ethyl]-4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;3-[4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid with MolForge

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What is the IUPAC name of 4-[2-[[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorocyclohexyl)ethyl]-4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;3-[4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?
The IUPAC name of 4-[2-[[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorocyclohexyl)ethyl]-4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;3-[4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid (CID 158531359) is 4-[2-[[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorocyclohexyl)ethyl]-4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;3-[4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid.
What is the SMILES notation for 4-[2-[[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorocyclohexyl)ethyl]-4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;3-[4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?
The canonical SMILES for 4-[2-[[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorocyclohexyl)ethyl]-4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;3-[4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid is CCC(CCCN)Nc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.CCN(Cc1cccc(-c2ccnc(NCCC3CC(F)CC(F)C3)n2)c1)C[C@@H]1CCCN1.CCN(Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCNC1.CCN(Cc1cccc(-c2ccnc(NCCc3cccs3)n2)c1)C[C@@H]1CCNC1.CCNC1CC2CCC(C1)N2Cc1cccc(-c2ccnc(NCCc3cccc(O)c3)n2)c1.COc1ccc(CCNc2nccc(-c3cc(CN4C[C@@H](C)NC[C@@H]4C)ccc3F)n2)cc1O.COc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(NCCc2cc(F)cc(F)c2)n1.C[C@@H]1CN[C@@H](C)CN1Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.C[C@H]1CNCCN1Cc1ccc(F)c(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.O=C(O)CCC1CN(Cc2cccc(-c3ccnc(NCCc4ccc(O)cc4)n3)c2)CCN1.
What is the InChIKey of 4-[2-[[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorocyclohexyl)ethyl]-4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;3-[4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?
The InChIKey is HNKJEMXSFZNTHM-WVJVZXMTSA-N. The full InChI is InChI=1S/C28H35N5O.C26H37F2N5.C26H31F2N5.C26H32FN5O2.C26H31N5O3.C25H29F2N5O.C25H29F2N5.C24H26F3N5.C24H31N5O.C24H31N5S/c1-2-29-23-17-24-9-10-25(18-23)33(24)19-21-6-3-7-22(15-21)27-12-14-31-28(32-27)30-13-11-20-5-4-8-26(34)16-20;1-2-33(18-24-7-4-10-29-24)17-20-5-3-6-21(13-20)25-9-12-31-26(32-25)30-11-8-19-14-22(27)16-23(28)15-19;1-2-33(18-21-6-9-29-16-21)17-20-4-3-5-22(12-20)25-8-11-31-26(32-25)30-10-7-19-13-23(27)15-24(28)14-19;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;32-23-7-4-19(5-8-23)10-12-28-26-29-13-11-24(30-26)21-3-1-2-20(16-21)17-31-15-14-27-22(18-31)6-9-25(33)34;1-17-15-28-9-10-32(17)16-19-3-4-24(33-2)22(13-19)23-6-8-30-25(31-23)29-7-5-18-11-20(26)14-21(27)12-18;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;1-16-14-28-8-9-32(16)15-18-2-3-22(27)21(12-18)23-5-7-30-24(31-23)29-6-4-17-10-19(25)13-20(26)11-17;1-2-20(7-4-14-25)28-21-6-3-5-19(17-21)23-13-16-27-24(29-23)26-15-12-18-8-10-22(30)11-9-18;1-2-29(18-20-8-11-25-16-20)17-19-5-3-6-21(15-19)23-10-13-27-24(28-23)26-12-9-22-7-4-14-30-22/h3-8,12,14-16,23-25,29,34H,2,9-11,13,17-19H2,1H3,(H,30,31,32);3,5-6,9,12-13,19,22-24,29H,2,4,7-8,10-11,14-18H2,1H3,(H,30,31,32);3-5,8,11-15,21,29H,2,6-7,9-10,16-18H2,1H3,(H,30,31,32);4-7,9,11-13,17-18,30,33H,8,10,14-16H2,1-3H3,(H,28,29,31);1-5,7-8,11,13,16,22,27,32H,6,9-10,12,14-15,17-18H2,(H,33,34)(H,28,29,30);3-4,6,8,11-14,17,28H,5,7,9-10,15-16H2,1-2H3,(H,29,30,31);3-5,7,9-13,17-18,30H,6,8,14-16H2,1-2H3,(H,28,29,31);2-3,5,7,10-13,16,28H,4,6,8-9,14-15H2,1H3,(H,29,30,31);3,5-6,8-11,13,16-17,20,28,30H,2,4,7,12,14-15,25H2,1H3,(H,26,27,29);3-7,10,13-15,20,25H,2,8-9,11-12,16-18H2,1H3,(H,26,27,28)/t;19?,22?,23?,24-;21-;17-,18+;;17-;17-,18+;16-;;20-/m.001.000.1/s1.
What are the key properties of 4-[2-[[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorocyclohexyl)ethyl]-4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;3-[4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?
4-[2-[[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorocyclohexyl)ethyl]-4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;3-[4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid has a molecular weight of 4453.67 g/mol, XLogP of 41.96, 90 rotatable bonds, 26 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorocyclohexyl)ethyl]-4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;3-[4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid is sourced from PubChem (CID 158531359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).