[4-[3-[4-[3-[[3-aminopropyl(methylsulfonyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenyl] acetate;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;3-[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

C159H196FN23O13S — CID 159932029

About [4-[3-[4-[3-[[3-aminopropyl(methylsulfonyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenyl] acetate;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;3-[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-[[3-aminopropyl(methylsulfonyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenyl] acetate;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;3-[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 (PubChem CID 159932029) has the molecular formula C159H196FN23O13S and a molecular weight of 2688.53 g/mol. Its IUPAC name is [4-[3-[4-[3-[[3-aminopropyl(methylsulfonyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenyl] acetate;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;3-[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.

Molecular Properties

• Compound Name: [4-[3-[4-[3-[[3-aminopropyl(methylsulfonyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenyl] acetate;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;3-[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
• PubChem CID: 159932029
• Molecular Formula: C159H196FN23O13S
• Molecular Weight: 2688.53 g/mol
• Exact Mass: 2686.51
• IUPAC Name: [4-[3-[4-[3-[[3-aminopropyl(methylsulfonyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenyl] acetate;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;3-[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
• SMILES: 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(CCCc3cccc(O)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)[C@@H]1CN[C@H](C(=O)OC)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
• InChI: InChI=1S/C28H37N5O.C28H34N4O3.C27H33FN4O2.C26H32N4O4S.C26H32N4O.C24H28N2O2/c1-2-32(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;1-3-32(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/h3-4,6,8-10,12-13,20-21,29,34H,2,5,7,11,14-19,22H2,1H3;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-,26-;18-,19-;;;18-/m.00..1/s1
• InChIKey: NZTMZUMHMMYKNY-JUFNMVQGSA-N
• XLogP: 24.00
• TPSA: 465.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 57
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2688.53
LogP ≤ 5	24.00
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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;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;3-[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?

The IUPAC name of [4-[3-[4-[3-[[3-aminopropyl(methylsulfonyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenyl] acetate;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;3-[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 (CID 159932029) is [4-[3-[4-[3-[[3-aminopropyl(methylsulfonyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenyl] acetate;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;3-[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.

What is the SMILES notation for [4-[3-[4-[3-[[3-aminopropyl(methylsulfonyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenyl] acetate;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;3-[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?

The canonical SMILES for [4-[3-[4-[3-[[3-aminopropyl(methylsulfonyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenyl] acetate;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;3-[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 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(CCCc3cccc(O)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)[C@@H]1CN[C@H](C(=O)OC)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.

What is the InChIKey of [4-[3-[4-[3-[[3-aminopropyl(methylsulfonyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenyl] acetate;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;3-[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?

The InChIKey is NZTMZUMHMMYKNY-JUFNMVQGSA-N. The full InChI is InChI=1S/C28H37N5O.C28H34N4O3.C27H33FN4O2.C26H32N4O4S.C26H32N4O.C24H28N2O2/c1-2-32(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;1-3-32(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/h3-4,6,8-10,12-13,20-21,29,34H,2,5,7,11,14-19,22H2,1H3;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-,26-;18-,19-;;;18-/m.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;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;3-[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-[[3-aminopropyl(methylsulfonyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenyl] acetate;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;3-[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 has a molecular weight of 2688.53 g/mol, XLogP of 24.00, 57 rotatable bonds, 11 hydrogen bond donors, and 35 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;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;3-[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 is sourced from PubChem (CID 159932029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).