[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

C274H336F3N41O16S — CID 158118105

IUPAC[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
SMILESCC(=O)Oc1ccc(CCCc2nccc(-c3cccc(CN(CCCN)S(C)(=O)=O)c3)n2)cc1.CC1NCCN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)C1C.CCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.CCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C[C@@H]1CCCNC1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)[C@@H]1CN[C@H](C(=O)OC)C1.CCNC1CC2CCC(C1)N2Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.COc1ccc(CCCc2nccc(-c3cc(CN4C[C@H](C)NC[C@@H]4C)ccc3F)n2)cc1O.C[C@@H](CO)CCc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.Oc1ccc(CCCc2nccc(-c3cccc(NC4CCN(Cc5ccncc5)CC4)c3)n2)cc1
InChIInChI=1S/C30H33N5O.C29H36N4O.C28H34F2N4.2C28H37N5O.C28H34N4O3.C27H33FN4O2.C26H32N4O4S.C26H32N4O.C24H28N2O2/c36-28-9-7-23(8-10-28)3-1-6-30-32-18-13-29(34-30)25-4-2-5-27(21-25)33-26-14-19-35(20-15-26)22-24-11-16-31-17-12-24;1-2-30-24-18-25-11-12-26(19-24)33(25)20-22-6-3-7-23(17-22)28-15-16-31-29(32-28)8-4-5-21-9-13-27(34)14-10-21;1-2-34(20-23-8-5-12-31-18-23)19-22-7-3-9-24(14-22)27-11-13-32-28(33-27)10-4-6-21-15-25(29)17-26(30)16-21;1-2-32(18-19-33-16-14-29-15-17-33)22-24-8-3-9-25(20-24)27-12-13-30-28(31-27)11-5-7-23-6-4-10-26(34)21-23;1-2-32(19-20-33-17-15-29-16-18-33)22-24-6-3-7-25(21-24)27-13-14-30-28(31-27)8-4-5-23-9-11-26(34)12-10-23;1-3-32(23-17-26(30-18-23)28(34)35-2)19-21-7-4-8-22(16-21)25-14-15-29-27(31-25)9-5-6-20-10-12-24(33)13-11-20;1-18-16-32(19(2)15-30-18)17-21-7-9-23(28)22(13-21)24-11-12-29-27(31-24)6-4-5-20-8-10-26(34-3)25(33)14-20;1-20(31)34-24-12-10-21(11-13-24)6-4-9-26-28-16-14-25(29-26)23-8-3-7-22(18-23)19-30(17-5-15-27)35(2,32)33;1-19-20(2)30(16-15-27-19)18-22-6-3-7-23(17-22)25-13-14-28-26(29-25)8-4-5-21-9-11-24(31)12-10-21;1-18(17-27)8-9-20-5-2-6-21(16-20)23-14-15-25-24(26-23)7-3-4-19-10-12-22(28)13-11-19/h2,4-5,7-13,16-18,21,26,33,36H,1,3,6,14-15,19-20,22H2;3,6-7,9-10,13-17,24-26,30,34H,2,4-5,8,11-12,18-20H2,1H3;3,7,9,11,13-17,23,31H,2,4-6,8,10,12,18-20H2,1H3;3-4,6,8-10,12-13,20-21,29,34H,2,5,7,11,14-19,22H2,1H3;3,6-7,9-14,21,29,34H,2,4-5,8,15-20,22H2,1H3;4,7-8,10-16,23,26,30,33H,3,5-6,9,17-19H2,1-2H3;7-14,18-19,30,33H,4-6,15-17H2,1-3H3;3,7-8,10-14,16,18H,4-6,9,15,17,19,27H2,1-2H3;3,6-7,9-14,17,19-20,27,31H,4-5,8,15-16,18H2,1-2H3;2,5-6,10-16,18,27-28H,3-4,7-9,17H2,1H3/t;;23-;;;23-,26-;18-,19-;;;18-/m..1..00..1/s1
InChIKeyFRGPOCMIHPTTOR-MBLKSUKQSA-N
MW4549.03 g/mol
LogP43.80
Rot. Bonds96

About [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

[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 (PubChem CID 158118105) has the molecular formula C274H336F3N41O16S and a molecular weight of 4549.03 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158118105
Molecular FormulaC274H336F3N41O16S
Molecular Weight4549.03 g/mol
Exact Mass4545.64
IUPAC Name[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
SMILESCC(=O)Oc1ccc(CCCc2nccc(-c3cccc(CN(CCCN)S(C)(=O)=O)c3)n2)cc1.CC1NCCN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)C1C.CCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.CCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C[C@@H]1CCCNC1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)[C@@H]1CN[C@H](C(=O)OC)C1.CCNC1CC2CCC(C1)N2Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.COc1ccc(CCCc2nccc(-c3cc(CN4C[C@H](C)NC[C@@H]4C)ccc3F)n2)cc1O.C[C@@H](CO)CCc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.Oc1ccc(CCCc2nccc(-c3cccc(NC4CCN(Cc5ccncc5)CC4)c3)n2)cc1
InChIInChI=1S/C30H33N5O.C29H36N4O.C28H34F2N4.2C28H37N5O.C28H34N4O3.C27H33FN4O2.C26H32N4O4S.C26H32N4O.C24H28N2O2/c36-28-9-7-23(8-10-28)3-1-6-30-32-18-13-29(34-30)25-4-2-5-27(21-25)33-26-14-19-35(20-15-26)22-24-11-16-31-17-12-24;1-2-30-24-18-25-11-12-26(19-24)33(25)20-22-6-3-7-23(17-22)28-15-16-31-29(32-28)8-4-5-21-9-13-27(34)14-10-21;1-2-34(20-23-8-5-12-31-18-23)19-22-7-3-9-24(14-22)27-11-13-32-28(33-27)10-4-6-21-15-25(29)17-26(30)16-21;1-2-32(18-19-33-16-14-29-15-17-33)22-24-8-3-9-25(20-24)27-12-13-30-28(31-27)11-5-7-23-6-4-10-26(34)21-23;1-2-32(19-20-33-17-15-29-16-18-33)22-24-6-3-7-25(21-24)27-13-14-30-28(31-27)8-4-5-23-9-11-26(34)12-10-23;1-3-32(23-17-26(30-18-23)28(34)35-2)19-21-7-4-8-22(16-21)25-14-15-29-27(31-25)9-5-6-20-10-12-24(33)13-11-20;1-18-16-32(19(2)15-30-18)17-21-7-9-23(28)22(13-21)24-11-12-29-27(31-24)6-4-5-20-8-10-26(34-3)25(33)14-20;1-20(31)34-24-12-10-21(11-13-24)6-4-9-26-28-16-14-25(29-26)23-8-3-7-22(18-23)19-30(17-5-15-27)35(2,32)33;1-19-20(2)30(16-15-27-19)18-22-6-3-7-23(17-22)25-13-14-28-26(29-25)8-4-5-21-9-11-24(31)12-10-21;1-18(17-27)8-9-20-5-2-6-21(16-20)23-14-15-25-24(26-23)7-3-4-19-10-12-22(28)13-11-19/h2,4-5,7-13,16-18,21,26,33,36H,1,3,6,14-15,19-20,22H2;3,6-7,9-10,13-17,24-26,30,34H,2,4-5,8,11-12,18-20H2,1H3;3,7,9,11,13-17,23,31H,2,4-6,8,10,12,18-20H2,1H3;3-4,6,8-10,12-13,20-21,29,34H,2,5,7,11,14-19,22H2,1H3;3,6-7,9-14,21,29,34H,2,4-5,8,15-20,22H2,1H3;4,7-8,10-16,23,26,30,33H,3,5-6,9,17-19H2,1-2H3;7-14,18-19,30,33H,4-6,15-17H2,1-3H3;3,7-8,10-14,16,18H,4-6,9,15,17,19,27H2,1-2H3;3,6-7,9-14,17,19-20,27,31H,4-5,8,15-16,18H2,1-2H3;2,5-6,10-16,18,27-28H,3-4,7-9,17H2,1H3/t;;23-;;;23-,26-;18-,19-;;;18-/m..1..00..1/s1
InChIKeyFRGPOCMIHPTTOR-MBLKSUKQSA-N
XLogP43.80
TPSA706.63 Ų
H-Bond Donors18
H-Bond Acceptors56
Rotatable Bonds96
Heavy Atoms335
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004549.03
LogP ≤ 543.80
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1056

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)Oc1ccc(CCCc2nccc(-c3cccc(CN(CCCN)S(C)(=O)=O)c3)n2)cc1.CC1NCCN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)C1C.CCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.CCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C[C@@H]1CCCNC1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)[C@@H]1CN[C@H](C(=O)OC)C1.CCNC1CC2CCC(C1)N2Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.COc1ccc(CCCc2nccc(-c3cc(CN4C[C@H](C)NC[C@@H]4C)ccc3F)n2)cc1O.C[C@@H](CO)CCc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.Oc1ccc(CCCc2nccc(-c3cccc(NC4CCN(Cc5ccncc5)CC4)c3)n2)cc1.
What is the InChIKey of [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?
The InChIKey is FRGPOCMIHPTTOR-MBLKSUKQSA-N. The full InChI is InChI=1S/C30H33N5O.C29H36N4O.C28H34F2N4.2C28H37N5O.C28H34N4O3.C27H33FN4O2.C26H32N4O4S.C26H32N4O.C24H28N2O2/c36-28-9-7-23(8-10-28)3-1-6-30-32-18-13-29(34-30)25-4-2-5-27(21-25)33-26-14-19-35(20-15-26)22-24-11-16-31-17-12-24;1-2-30-24-18-25-11-12-26(19-24)33(25)20-22-6-3-7-23(17-22)28-15-16-31-29(32-28)8-4-5-21-9-13-27(34)14-10-21;1-2-34(20-23-8-5-12-31-18-23)19-22-7-3-9-24(14-22)27-11-13-32-28(33-27)10-4-6-21-15-25(29)17-26(30)16-21;1-2-32(18-19-33-16-14-29-15-17-33)22-24-8-3-9-25(20-24)27-12-13-30-28(31-27)11-5-7-23-6-4-10-26(34)21-23;1-2-32(19-20-33-17-15-29-16-18-33)22-24-6-3-7-25(21-24)27-13-14-30-28(31-27)8-4-5-23-9-11-26(34)12-10-23;1-3-32(23-17-26(30-18-23)28(34)35-2)19-21-7-4-8-22(16-21)25-14-15-29-27(31-25)9-5-6-20-10-12-24(33)13-11-20;1-18-16-32(19(2)15-30-18)17-21-7-9-23(28)22(13-21)24-11-12-29-27(31-24)6-4-5-20-8-10-26(34-3)25(33)14-20;1-20(31)34-24-12-10-21(11-13-24)6-4-9-26-28-16-14-25(29-26)23-8-3-7-22(18-23)19-30(17-5-15-27)35(2,32)33;1-19-20(2)30(16-15-27-19)18-22-6-3-7-23(17-22)25-13-14-28-26(29-25)8-4-5-21-9-11-24(31)12-10-21;1-18(17-27)8-9-20-5-2-6-21(16-20)23-14-15-25-24(26-23)7-3-4-19-10-12-22(28)13-11-19/h2,4-5,7-13,16-18,21,26,33,36H,1,3,6,14-15,19-20,22H2;3,6-7,9-10,13-17,24-26,30,34H,2,4-5,8,11-12,18-20H2,1H3;3,7,9,11,13-17,23,31H,2,4-6,8,10,12,18-20H2,1H3;3-4,6,8-10,12-13,20-21,29,34H,2,5,7,11,14-19,22H2,1H3;3,6-7,9-14,21,29,34H,2,4-5,8,15-20,22H2,1H3;4,7-8,10-16,23,26,30,33H,3,5-6,9,17-19H2,1-2H3;7-14,18-19,30,33H,4-6,15-17H2,1-3H3;3,7-8,10-14,16,18H,4-6,9,15,17,19,27H2,1-2H3;3,6-7,9-14,17,19-20,27,31H,4-5,8,15-16,18H2,1-2H3;2,5-6,10-16,18,27-28H,3-4,7-9,17H2,1H3/t;;23-;;;23-,26-;18-,19-;;;18-/m..1..00..1/s1.
What are the key properties of [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?
[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 has a molecular weight of 4549.03 g/mol, XLogP of 43.80, 96 rotatable bonds, 18 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158118105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).