5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;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

C107H132FN15O8 — CID 157333922

IUPAC5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;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
SMILESCCN(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
InChIInChI=1S/C28H37N5O.C28H34N4O3.C27H33FN4O2.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;1-18(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;2,5-6,10-16,18,27-28H,3-4,7-9,17H2,1H3/t;23-,26-;18-,19-;18-/m.001/s1
InChIKeyBFPMGIGEQICDCO-ZTDFAROCSA-N
MW1775.33 g/mol
LogP16.44
Rot. Bonds38

About 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;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

5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;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 157333922) has the molecular formula C107H132FN15O8 and a molecular weight of 1775.33 g/mol. Its IUPAC name is 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;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 Name5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;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 CID157333922
Molecular FormulaC107H132FN15O8
Molecular Weight1775.33 g/mol
Exact Mass1774.04
IUPAC Name5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;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
SMILESCCN(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
InChIInChI=1S/C28H37N5O.C28H34N4O3.C27H33FN4O2.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;1-18(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;2,5-6,10-16,18,27-28H,3-4,7-9,17H2,1H3/t;23-,26-;18-,19-;18-/m.001/s1
InChIKeyBFPMGIGEQICDCO-ZTDFAROCSA-N
XLogP16.44
TPSA288.85 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds38
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001775.33
LogP ≤ 516.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Analyze 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;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 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;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 157333922) is 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;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 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;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 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;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 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 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;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 BFPMGIGEQICDCO-ZTDFAROCSA-N. The full InChI is InChI=1S/C28H37N5O.C28H34N4O3.C27H33FN4O2.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;1-18(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;2,5-6,10-16,18,27-28H,3-4,7-9,17H2,1H3/t;23-,26-;18-,19-;18-/m.001/s1.
What are the key properties of 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;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?
5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;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 1775.33 g/mol, XLogP of 16.44, 38 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;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 157333922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).