4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

C157H193FN26O6 — CID 160592225

IUPAC4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1)C[C@@H]1CCNC1.CN1CCC(N(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)C2CC2)CC1.C[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1.C[C@@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1.NCC1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C29H36N4O.C27H34N4O.C26H31FN4O.C26H32N4O.C25H30N4O.C24H30N6O/c1-32-18-15-26(16-19-32)33(25-10-11-25)21-23-5-2-6-24(20-23)28-14-17-30-29(31-28)7-3-4-22-8-12-27(34)13-9-22;1-2-31(20-23-12-14-28-18-23)19-22-8-3-9-24(16-22)26-13-15-29-27(30-26)11-5-7-21-6-4-10-25(32)17-21;1-18-16-31(19(2)15-29-18)17-21-8-11-24(27)23(14-21)25-12-13-28-26(30-25)5-3-4-20-6-9-22(32)10-7-20;1-19-17-30(20(2)16-28-19)18-22-6-3-7-23(15-22)25-13-14-27-26(29-25)8-4-5-21-9-11-24(31)12-10-21;1-19-17-26-13-14-29(19)18-21-7-2-8-22(15-21)24-11-12-27-25(28-24)10-4-6-20-5-3-9-23(30)16-20;25-15-21-16-26-12-13-30(21)17-19-2-1-3-20(14-19)23-9-11-28-24(29-23)27-10-8-18-4-6-22(31)7-5-18/h2,5-6,8-9,12-14,17,20,25-26,34H,3-4,7,10-11,15-16,18-19,21H2,1H3;3-4,6,8-10,13,15-17,23,28,32H,2,5,7,11-12,14,18-20H2,1H3;6-14,18-19,29,32H,3-5,15-17H2,1-2H3;3,6-7,9-15,19-20,28,31H,4-5,8,16-18H2,1-2H3;2-3,5,7-9,11-12,15-16,19,26,30H,4,6,10,13-14,17-18H2,1H3;1-7,9,11,14,21,26,31H,8,10,12-13,15-17,25H2,(H,27,28,29)/t;23-;18-,19+;19-,20+;19-;/m.1110./s1
InChIKeyRDEHVXBVQMOXOU-OEZORHTMSA-N
MW2559.44 g/mol
LogP24.15
Rot. Bonds48

About 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 160592225) has the molecular formula C157H193FN26O6 and a molecular weight of 2559.44 g/mol. Its IUPAC name is 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID160592225
Molecular FormulaC157H193FN26O6
Molecular Weight2559.44 g/mol
Exact Mass2557.56
IUPAC Name4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1)C[C@@H]1CCNC1.CN1CCC(N(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)C2CC2)CC1.C[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1.C[C@@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1.NCC1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C29H36N4O.C27H34N4O.C26H31FN4O.C26H32N4O.C25H30N4O.C24H30N6O/c1-32-18-15-26(16-19-32)33(25-10-11-25)21-23-5-2-6-24(20-23)28-14-17-30-29(31-28)7-3-4-22-8-12-27(34)13-9-22;1-2-31(20-23-12-14-28-18-23)19-22-8-3-9-24(16-22)26-13-15-29-27(30-26)11-5-7-21-6-4-10-25(32)17-21;1-18-16-31(19(2)15-29-18)17-21-8-11-24(27)23(14-21)25-12-13-28-26(30-25)5-3-4-20-6-9-22(32)10-7-20;1-19-17-30(20(2)16-28-19)18-22-6-3-7-23(15-22)25-13-14-27-26(29-25)8-4-5-21-9-11-24(31)12-10-21;1-19-17-26-13-14-29(19)18-21-7-2-8-22(15-21)24-11-12-27-25(28-24)10-4-6-20-5-3-9-23(30)16-20;25-15-21-16-26-12-13-30(21)17-19-2-1-3-20(14-19)23-9-11-28-24(29-23)27-10-8-18-4-6-22(31)7-5-18/h2,5-6,8-9,12-14,17,20,25-26,34H,3-4,7,10-11,15-16,18-19,21H2,1H3;3-4,6,8-10,13,15-17,23,28,32H,2,5,7,11-12,14,18-20H2,1H3;6-14,18-19,29,32H,3-5,15-17H2,1-2H3;3,6-7,9-15,19-20,28,31H,4-5,8,16-18H2,1-2H3;2-3,5,7-9,11-12,15-16,19,26,30H,4,6,10,13-14,17-18H2,1H3;1-7,9,11,14,21,26,31H,8,10,12-13,15-17,25H2,(H,27,28,29)/t;23-;18-,19+;19-,20+;19-;/m.1110./s1
InChIKeyRDEHVXBVQMOXOU-OEZORHTMSA-N
XLogP24.15
TPSA396.94 Ų
H-Bond Donors13
H-Bond Acceptors32
Rotatable Bonds48
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002559.44
LogP ≤ 524.15
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1032

Analyze 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol with MolForge

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Related Compounds

3-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[2-[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[2-[[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 159532037
4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 162260226
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate
CID 157229130
4-[2-[[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[2-[[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide;methane;N-[2-(4-methylphenyl)ethyl]-4-[3-[[[(3R,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine;3-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 159975156
4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 70992431
4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-yl]amino]ethyl]phenol;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[1-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine
CID 161335334
4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199585
3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 143078412
4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 160902421
3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 139292885
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-amine
CID 76835885
[4-[3-[4-[3-[[3-aminopropyl(methylsulfonyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenyl] acetate;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine;5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;4-[3-[4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(3R)-4-hydroxy-3-methylbutyl]phenyl]pyrimidin-2-yl]propyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate;4-[3-[4-[3-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]pyrimidin-2-yl]propyl]phenol
CID 158118105

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 160592225) is 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is CCN(Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1)C[C@@H]1CCNC1.CN1CCC(N(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)C2CC2)CC1.C[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1.C[C@@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1.NCC1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.
What is the InChIKey of 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is RDEHVXBVQMOXOU-OEZORHTMSA-N. The full InChI is InChI=1S/C29H36N4O.C27H34N4O.C26H31FN4O.C26H32N4O.C25H30N4O.C24H30N6O/c1-32-18-15-26(16-19-32)33(25-10-11-25)21-23-5-2-6-24(20-23)28-14-17-30-29(31-28)7-3-4-22-8-12-27(34)13-9-22;1-2-31(20-23-12-14-28-18-23)19-22-8-3-9-24(16-22)26-13-15-29-27(30-26)11-5-7-21-6-4-10-25(32)17-21;1-18-16-31(19(2)15-29-18)17-21-8-11-24(27)23(14-21)25-12-13-28-26(30-25)5-3-4-20-6-9-22(32)10-7-20;1-19-17-30(20(2)16-28-19)18-22-6-3-7-23(15-22)25-13-14-27-26(29-25)8-4-5-21-9-11-24(31)12-10-21;1-19-17-26-13-14-29(19)18-21-7-2-8-22(15-21)24-11-12-27-25(28-24)10-4-6-20-5-3-9-23(30)16-20;25-15-21-16-26-12-13-30(21)17-19-2-1-3-20(14-19)23-9-11-28-24(29-23)27-10-8-18-4-6-22(31)7-5-18/h2,5-6,8-9,12-14,17,20,25-26,34H,3-4,7,10-11,15-16,18-19,21H2,1H3;3-4,6,8-10,13,15-17,23,28,32H,2,5,7,11-12,14,18-20H2,1H3;6-14,18-19,29,32H,3-5,15-17H2,1-2H3;3,6-7,9-15,19-20,28,31H,4-5,8,16-18H2,1-2H3;2-3,5,7-9,11-12,15-16,19,26,30H,4,6,10,13-14,17-18H2,1H3;1-7,9,11,14,21,26,31H,8,10,12-13,15-17,25H2,(H,27,28,29)/t;23-;18-,19+;19-,20+;19-;/m.1110./s1.
What are the key properties of 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 2559.44 g/mol, XLogP of 24.15, 48 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 160592225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).