5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(1H-indol-5-yl)ethyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;N-[2-(1H-indol-5-yl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C154H178BrClF2N32O3S — CID 158198703

IUPAC5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(1H-indol-5-yl)ethyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;N-[2-(1H-indol-5-yl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCC(C)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(=O)c1cncc(Br)c1.CCN(Cc1cccc(-c2ccnc(NCCc3ccc4[nH]ccc4c3)n2)c1)C1CCNCC1.CCN(Cc1cccc(-c2ccnc(NCCc3cccs3)n2)c1)C1CCNCC1.C[C@@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(F)cc(F)c4)n3)c2)CCN1.C[C@@H]1CN(Cc2cccc(-c3ccnc(NCCc4ccc(O)cc4)n3)c2)CCN1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc4[nH]ccc4c3)n2)c1
InChIInChI=1S/C28H27BrClN5O2.C28H34N6.C26H30N6.C24H27F2N5.C24H29N5O.C24H31N5S/c1-18(2)35(27(37)22-14-23(29)16-31-15-22)17-20-4-3-5-21(12-20)25-9-11-33-28(34-25)32-10-8-19-6-7-26(36)24(30)13-19;1-2-34(25-10-13-29-14-11-25)20-22-4-3-5-23(19-22)27-12-17-32-28(33-27)31-15-8-21-6-7-26-24(18-21)9-16-30-26;1-19-17-27-13-14-32(19)18-21-3-2-4-22(16-21)25-9-12-30-26(31-25)29-10-7-20-5-6-24-23(15-20)8-11-28-24;1-17-15-31(10-9-27-17)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;1-18-16-29(14-13-25-18)17-20-3-2-4-21(15-20)23-10-12-27-24(28-23)26-11-9-19-5-7-22(30)8-6-19;1-2-29(21-8-12-25-13-9-21)18-19-5-3-6-20(17-19)23-11-15-27-24(28-23)26-14-10-22-7-4-16-30-22/h3-7,9,11-16,18,36H,8,10,17H2,1-2H3,(H,32,33,34);3-7,9,12,16-19,25,29-30H,2,8,10-11,13-15,20H2,1H3,(H,31,32,33);2-6,8-9,11-12,15-16,19,27-28H,7,10,13-14,17-18H2,1H3,(H,29,30,31);2-4,6,8,11-14,17,27H,5,7,9-10,15-16H2,1H3,(H,28,29,30);2-8,10,12,15,18,25,30H,9,11,13-14,16-17H2,1H3,(H,26,27,28);3-7,11,15-17,21,25H,2,8-10,12-14,18H2,1H3,(H,26,27,28)/t;;19-;17-;18-;/m..011./s1
InChIKeyGAQWVPRNAJIQGV-WLEZVXNRSA-N
MW2710.76 g/mol
LogP26.89
Rot. Bonds48

About 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(1H-indol-5-yl)ethyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;N-[2-(1H-indol-5-yl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(1H-indol-5-yl)ethyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;N-[2-(1H-indol-5-yl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 158198703) has the molecular formula C154H178BrClF2N32O3S and a molecular weight of 2710.76 g/mol. Its IUPAC name is 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(1H-indol-5-yl)ethyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;N-[2-(1H-indol-5-yl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(1H-indol-5-yl)ethyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;N-[2-(1H-indol-5-yl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID158198703
Molecular FormulaC154H178BrClF2N32O3S
Molecular Weight2710.76 g/mol
Exact Mass2707.33
IUPAC Name5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(1H-indol-5-yl)ethyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;N-[2-(1H-indol-5-yl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCC(C)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(=O)c1cncc(Br)c1.CCN(Cc1cccc(-c2ccnc(NCCc3ccc4[nH]ccc4c3)n2)c1)C1CCNCC1.CCN(Cc1cccc(-c2ccnc(NCCc3cccs3)n2)c1)C1CCNCC1.C[C@@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(F)cc(F)c4)n3)c2)CCN1.C[C@@H]1CN(Cc2cccc(-c3ccnc(NCCc4ccc(O)cc4)n3)c2)CCN1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc4[nH]ccc4c3)n2)c1
InChIInChI=1S/C28H27BrClN5O2.C28H34N6.C26H30N6.C24H27F2N5.C24H29N5O.C24H31N5S/c1-18(2)35(27(37)22-14-23(29)16-31-15-22)17-20-4-3-5-21(12-20)25-9-11-33-28(34-25)32-10-8-19-6-7-26(36)24(30)13-19;1-2-34(25-10-13-29-14-11-25)20-22-4-3-5-23(19-22)27-12-17-32-28(33-27)31-15-8-21-6-7-26-24(18-21)9-16-30-26;1-19-17-27-13-14-32(19)18-21-3-2-4-22(16-21)25-9-12-30-26(31-25)29-10-7-20-5-6-24-23(15-20)8-11-28-24;1-17-15-31(10-9-27-17)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;1-18-16-29(14-13-25-18)17-20-3-2-4-21(15-20)23-10-12-27-24(28-23)26-11-9-19-5-7-22(30)8-6-19;1-2-29(21-8-12-25-13-9-21)18-19-5-3-6-20(17-19)23-11-15-27-24(28-23)26-14-10-22-7-4-16-30-22/h3-7,9,11-16,18,36H,8,10,17H2,1-2H3,(H,32,33,34);3-7,9,12,16-19,25,29-30H,2,8,10-11,13-15,20H2,1H3,(H,31,32,33);2-6,8-9,11-12,15-16,19,27-28H,7,10,13-14,17-18H2,1H3,(H,29,30,31);2-4,6,8,11-14,17,27H,5,7,9-10,15-16H2,1H3,(H,28,29,30);2-8,10,12,15,18,25,30H,9,11,13-14,16-17H2,1H3,(H,26,27,28);3-7,11,15-17,21,25H,2,8-10,12-14,18H2,1H3,(H,26,27,28)/t;;19-;17-;18-;/m..011./s1
InChIKeyGAQWVPRNAJIQGV-WLEZVXNRSA-N
XLogP26.89
TPSA408.45 Ų
H-Bond Donors15
H-Bond Acceptors33
Rotatable Bonds48
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002710.76
LogP ≤ 526.89
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1033

Analyze 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(1H-indol-5-yl)ethyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;N-[2-(1H-indol-5-yl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol with MolForge

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Related Compounds

5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1-methyl-N-propan-2-ylpiperidine-4-carboxamide;N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-4-(trifluoromethyl)pyridine-3-carboxamide;N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide;5-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-1H-indole
CID 157199633
CID 157936039
CID 157936039
5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1-methyl-N-propan-2-ylpiperidine-4-carboxamide;N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-4-(trifluoromethyl)pyridine-3-carboxamide;N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide;N-ethyl-N-[[3-[2-[3-(1H-indol-5-yl)propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-1H-indole
CID 158425923
CID 162136585
CID 162136585
CID 162254557
CID 162254557
CID 157801915
CID 157801915
2-chloro-4-[3-[4-[3-[[2-cyclohexylethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-(1H-indol-5-yl)pyrimidin-2-yl]propyl]phenol;2-cyclohexyl-N-ethyl-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine;2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-[3-(3-fluorophenyl)propyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 158478939
5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1-methyl-N-propan-2-ylpiperidine-4-carboxamide;5-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-1H-indole
CID 159039061
2-chloro-4-[3-[4-[3-[[2-cyclohexylethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-(1H-indol-5-yl)pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-2-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-cyclohexyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;2-cyclohexyl-N-ethyl-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine;2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-[3-(3-fluorophenyl)propyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 159673559
2-chloro-4-[3-[4-[3-[[2-cyclohexylethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-(1H-indol-5-yl)pyrimidin-2-yl]propyl]phenol;2-cyclohexyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;2-cyclohexyl-N-ethyl-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine;4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-[3-(3-fluorophenyl)propyl]pyrimidine
CID 160443103

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(1H-indol-5-yl)ethyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;N-[2-(1H-indol-5-yl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(1H-indol-5-yl)ethyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;N-[2-(1H-indol-5-yl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 158198703) is 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(1H-indol-5-yl)ethyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;N-[2-(1H-indol-5-yl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(1H-indol-5-yl)ethyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;N-[2-(1H-indol-5-yl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(1H-indol-5-yl)ethyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;N-[2-(1H-indol-5-yl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is CC(C)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(=O)c1cncc(Br)c1.CCN(Cc1cccc(-c2ccnc(NCCc3ccc4[nH]ccc4c3)n2)c1)C1CCNCC1.CCN(Cc1cccc(-c2ccnc(NCCc3cccs3)n2)c1)C1CCNCC1.C[C@@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(F)cc(F)c4)n3)c2)CCN1.C[C@@H]1CN(Cc2cccc(-c3ccnc(NCCc4ccc(O)cc4)n3)c2)CCN1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc4[nH]ccc4c3)n2)c1.
What is the InChIKey of 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(1H-indol-5-yl)ethyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;N-[2-(1H-indol-5-yl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is GAQWVPRNAJIQGV-WLEZVXNRSA-N. The full InChI is InChI=1S/C28H27BrClN5O2.C28H34N6.C26H30N6.C24H27F2N5.C24H29N5O.C24H31N5S/c1-18(2)35(27(37)22-14-23(29)16-31-15-22)17-20-4-3-5-21(12-20)25-9-11-33-28(34-25)32-10-8-19-6-7-26(36)24(30)13-19;1-2-34(25-10-13-29-14-11-25)20-22-4-3-5-23(19-22)27-12-17-32-28(33-27)31-15-8-21-6-7-26-24(18-21)9-16-30-26;1-19-17-27-13-14-32(19)18-21-3-2-4-22(16-21)25-9-12-30-26(31-25)29-10-7-20-5-6-24-23(15-20)8-11-28-24;1-17-15-31(10-9-27-17)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;1-18-16-29(14-13-25-18)17-20-3-2-4-21(15-20)23-10-12-27-24(28-23)26-11-9-19-5-7-22(30)8-6-19;1-2-29(21-8-12-25-13-9-21)18-19-5-3-6-20(17-19)23-11-15-27-24(28-23)26-14-10-22-7-4-16-30-22/h3-7,9,11-16,18,36H,8,10,17H2,1-2H3,(H,32,33,34);3-7,9,12,16-19,25,29-30H,2,8,10-11,13-15,20H2,1H3,(H,31,32,33);2-6,8-9,11-12,15-16,19,27-28H,7,10,13-14,17-18H2,1H3,(H,29,30,31);2-4,6,8,11-14,17,27H,5,7,9-10,15-16H2,1H3,(H,28,29,30);2-8,10,12,15,18,25,30H,9,11,13-14,16-17H2,1H3,(H,26,27,28);3-7,11,15-17,21,25H,2,8-10,12-14,18H2,1H3,(H,26,27,28)/t;;19-;17-;18-;/m..011./s1.
What are the key properties of 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(1H-indol-5-yl)ethyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;N-[2-(1H-indol-5-yl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(1H-indol-5-yl)ethyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;N-[2-(1H-indol-5-yl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 2710.76 g/mol, XLogP of 26.89, 48 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-(1H-indol-5-yl)ethyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine;N-[2-(1H-indol-5-yl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 158198703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).