N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine;2-fluoro-4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C201H239Cl3F8N40O8S2 — CID 158283926

IUPACN-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine;2-fluoro-4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCCCN1CCC(N(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)S(C)(=O)=O)CC1.CCN(Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C1CCNCC1.CCN(Cc1cccc(-c2ccnc(NCCc3cccc(F)c3)n2)c1)C1CCNCC1.CCN1CCC(N(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)S(C)(=O)=O)CC1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1.Fc1cc(F)cc(CCNc2nccc(-c3cccc(NC4CCNCC4)c3)n2)c1.Oc1ccc(CCNc2nccc(-c3cccc(NC4CCNCC4)c3)n2)cc1F
InChIInChI=1S/C28H36ClN5O3S.C27H34ClN5O3S.C26H31F2N5.C26H32FN5.C24H28ClN5O.C24H27F2N5.C23H25F2N5.C23H26FN5O/c1-3-15-33-16-11-24(12-17-33)34(38(2,36)37)20-22-5-4-6-23(18-22)26-10-14-31-28(32-26)30-13-9-21-7-8-27(35)25(29)19-21;1-3-32-15-11-23(12-16-32)33(37(2,35)36)19-21-5-4-6-22(17-21)25-10-14-30-27(31-25)29-13-9-20-7-8-26(34)24(28)18-20;1-2-33(24-7-10-29-11-8-24)18-20-4-3-5-21(14-20)25-9-13-31-26(32-25)30-12-6-19-15-22(27)17-23(28)16-19;1-2-32(24-10-13-28-14-11-24)19-21-6-3-7-22(17-21)25-12-16-30-26(31-25)29-15-9-20-5-4-8-23(27)18-20;1-17-15-26-11-12-30(17)16-19-3-2-4-20(13-19)22-8-10-28-24(29-22)27-9-7-18-5-6-23(31)21(25)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;24-18-12-16(13-19(25)15-18)4-10-27-23-28-11-7-22(30-23)17-2-1-3-21(14-17)29-20-5-8-26-9-6-20;24-20-14-16(4-5-22(20)30)6-12-26-23-27-13-9-21(29-23)17-2-1-3-19(15-17)28-18-7-10-25-11-8-18/h4-8,10,14,18-19,24,35H,3,9,11-13,15-17,20H2,1-2H3,(H,30,31,32);4-8,10,14,17-18,23,34H,3,9,11-13,15-16,19H2,1-2H3,(H,29,30,31);3-5,9,13-17,24,29H,2,6-8,10-12,18H2,1H3,(H,30,31,32);3-8,12,16-18,24,28H,2,9-11,13-15,19H2,1H3,(H,29,30,31);2-6,8,10,13-14,17,26,31H,7,9,11-12,15-16H2,1H3,(H,27,28,29);2-4,6,8,11-14,17,27H,5,7,9-10,15-16H2,1H3,(H,28,29,30);1-3,7,11-15,20,26,29H,4-6,8-10H2,(H,27,28,30);1-5,9,13-15,18,25,28,30H,6-8,10-12H2,(H,26,27,29)/t;;;;2*17-;;/m....00../s1
InChIKeyGKNRRXHRILGBJE-VFVKRLRRSA-N
MW3665.87 g/mol
LogP34.23
Rot. Bonds67

About N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine;2-fluoro-4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol

N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine;2-fluoro-4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 158283926) has the molecular formula C201H239Cl3F8N40O8S2 and a molecular weight of 3665.87 g/mol. Its IUPAC name is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine;2-fluoro-4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound NameN-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine;2-fluoro-4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID158283926
Molecular FormulaC201H239Cl3F8N40O8S2
Molecular Weight3665.87 g/mol
Exact Mass3661.79
IUPAC NameN-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine;2-fluoro-4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCCCN1CCC(N(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)S(C)(=O)=O)CC1.CCN(Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C1CCNCC1.CCN(Cc1cccc(-c2ccnc(NCCc3cccc(F)c3)n2)c1)C1CCNCC1.CCN1CCC(N(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)S(C)(=O)=O)CC1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1.Fc1cc(F)cc(CCNc2nccc(-c3cccc(NC4CCNCC4)c3)n2)c1.Oc1ccc(CCNc2nccc(-c3cccc(NC4CCNCC4)c3)n2)cc1F
InChIInChI=1S/C28H36ClN5O3S.C27H34ClN5O3S.C26H31F2N5.C26H32FN5.C24H28ClN5O.C24H27F2N5.C23H25F2N5.C23H26FN5O/c1-3-15-33-16-11-24(12-17-33)34(38(2,36)37)20-22-5-4-6-23(18-22)26-10-14-31-28(32-26)30-13-9-21-7-8-27(35)25(29)19-21;1-3-32-15-11-23(12-16-32)33(37(2,35)36)19-21-5-4-6-22(17-21)25-10-14-30-27(31-25)29-13-9-20-7-8-26(34)24(28)18-20;1-2-33(24-7-10-29-11-8-24)18-20-4-3-5-21(14-20)25-9-13-31-26(32-25)30-12-6-19-15-22(27)17-23(28)16-19;1-2-32(24-10-13-28-14-11-24)19-21-6-3-7-22(17-21)25-12-16-30-26(31-25)29-15-9-20-5-4-8-23(27)18-20;1-17-15-26-11-12-30(17)16-19-3-2-4-20(13-19)22-8-10-28-24(29-22)27-9-7-18-5-6-23(31)21(25)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;24-18-12-16(13-19(25)15-18)4-10-27-23-28-11-7-22(30-23)17-2-1-3-21(14-17)29-20-5-8-26-9-6-20;24-20-14-16(4-5-22(20)30)6-12-26-23-27-13-9-21(29-23)17-2-1-3-19(15-17)28-18-7-10-25-11-8-18/h4-8,10,14,18-19,24,35H,3,9,11-13,15-17,20H2,1-2H3,(H,30,31,32);4-8,10,14,17-18,23,34H,3,9,11-13,15-16,19H2,1-2H3,(H,29,30,31);3-5,9,13-17,24,29H,2,6-8,10-12,18H2,1H3,(H,30,31,32);3-8,12,16-18,24,28H,2,9-11,13-15,19H2,1H3,(H,29,30,31);2-6,8,10,13-14,17,26,31H,7,9,11-12,15-16H2,1H3,(H,27,28,29);2-4,6,8,11-14,17,27H,5,7,9-10,15-16H2,1H3,(H,28,29,30);1-3,7,11-15,20,26,29H,4-6,8-10H2,(H,27,28,30);1-5,9,13-15,18,25,28,30H,6-8,10-12H2,(H,26,27,29)/t;;;;2*17-;;/m....00../s1
InChIKeyGKNRRXHRILGBJE-VFVKRLRRSA-N
XLogP34.23
TPSA573.84 Ų
H-Bond Donors20
H-Bond Acceptors46
Rotatable Bonds67
Heavy Atoms262
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003665.87
LogP ≤ 534.23
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1046

Analyze N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine;2-fluoro-4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol with MolForge

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Related Compounds

N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199816
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58603415
2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 139292563
2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol
CID 139292879
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199852
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide
CID 58603388
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58603390
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(2-piperidin-2-ylethyl)methanesulfonamide
CID 58603425
2-Chloro-4-{2-[4-(3-{[ethyl-(1-pyridin-4-ylmethyl-piperidin-4-yl)-amino]-methyl}-phenyl)-pyrimidin-2-ylamino]-ethyl}-phenol
CID 58603444
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide
CID 58603617
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide
CID 58603624
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide
CID 59341057

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine;2-fluoro-4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine;2-fluoro-4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 158283926) is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine;2-fluoro-4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine;2-fluoro-4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine;2-fluoro-4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol is CCCN1CCC(N(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)S(C)(=O)=O)CC1.CCN(Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C1CCNCC1.CCN(Cc1cccc(-c2ccnc(NCCc3cccc(F)c3)n2)c1)C1CCNCC1.CCN1CCC(N(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)S(C)(=O)=O)CC1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1.Fc1cc(F)cc(CCNc2nccc(-c3cccc(NC4CCNCC4)c3)n2)c1.Oc1ccc(CCNc2nccc(-c3cccc(NC4CCNCC4)c3)n2)cc1F.
What is the InChIKey of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine;2-fluoro-4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is GKNRRXHRILGBJE-VFVKRLRRSA-N. The full InChI is InChI=1S/C28H36ClN5O3S.C27H34ClN5O3S.C26H31F2N5.C26H32FN5.C24H28ClN5O.C24H27F2N5.C23H25F2N5.C23H26FN5O/c1-3-15-33-16-11-24(12-17-33)34(38(2,36)37)20-22-5-4-6-23(18-22)26-10-14-31-28(32-26)30-13-9-21-7-8-27(35)25(29)19-21;1-3-32-15-11-23(12-16-32)33(37(2,35)36)19-21-5-4-6-22(17-21)25-10-14-30-27(31-25)29-13-9-20-7-8-26(34)24(28)18-20;1-2-33(24-7-10-29-11-8-24)18-20-4-3-5-21(14-20)25-9-13-31-26(32-25)30-12-6-19-15-22(27)17-23(28)16-19;1-2-32(24-10-13-28-14-11-24)19-21-6-3-7-22(17-21)25-12-16-30-26(31-25)29-15-9-20-5-4-8-23(27)18-20;1-17-15-26-11-12-30(17)16-19-3-2-4-20(13-19)22-8-10-28-24(29-22)27-9-7-18-5-6-23(31)21(25)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;24-18-12-16(13-19(25)15-18)4-10-27-23-28-11-7-22(30-23)17-2-1-3-21(14-17)29-20-5-8-26-9-6-20;24-20-14-16(4-5-22(20)30)6-12-26-23-27-13-9-21(29-23)17-2-1-3-19(15-17)28-18-7-10-25-11-8-18/h4-8,10,14,18-19,24,35H,3,9,11-13,15-17,20H2,1-2H3,(H,30,31,32);4-8,10,14,17-18,23,34H,3,9,11-13,15-16,19H2,1-2H3,(H,29,30,31);3-5,9,13-17,24,29H,2,6-8,10-12,18H2,1H3,(H,30,31,32);3-8,12,16-18,24,28H,2,9-11,13-15,19H2,1H3,(H,29,30,31);2-6,8,10,13-14,17,26,31H,7,9,11-12,15-16H2,1H3,(H,27,28,29);2-4,6,8,11-14,17,27H,5,7,9-10,15-16H2,1H3,(H,28,29,30);1-3,7,11-15,20,26,29H,4-6,8-10H2,(H,27,28,30);1-5,9,13-15,18,25,28,30H,6-8,10-12H2,(H,26,27,29)/t;;;;2*17-;;/m....00../s1.
What are the key properties of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine;2-fluoro-4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine;2-fluoro-4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 3665.87 g/mol, XLogP of 34.23, 67 rotatable bonds, 20 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide;2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine;2-fluoro-4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 158283926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).