4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol

C82H104N12O6S2 — CID 159766649

About 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol

4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol (PubChem CID 159766649) has the molecular formula C82H104N12O6S2 and a molecular weight of 1417.95 g/mol. Its IUPAC name is 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol.

Molecular Properties

• Compound Name: 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol
• PubChem CID: 159766649
• Molecular Formula: C82H104N12O6S2
• Molecular Weight: 1417.95 g/mol
• Exact Mass: 1416.76
• IUPAC Name: 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol
• SMILES: CCc1cc(CCCc2nccc(-c3cccc(CN4C[C@H](C)NC[C@@H]4C)c3)n2)ccc1O.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(S(C)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(S(C)=O)c(O)c4)n3)c2)[C@@H](C)CN1
• InChI: InChI=1S/C28H36N4O.C27H34N4O3S.C27H34N4O2S/c1-4-24-15-22(11-12-27(24)33)7-6-10-28-29-14-13-26(31-28)25-9-5-8-23(16-25)19-32-18-20(2)30-17-21(32)3;1-19-17-31(20(2)16-29-19)18-22-7-4-8-23(14-22)24-12-13-28-27(30-24)9-5-6-21-10-11-26(25(32)15-21)35(3,33)34;1-19-17-31(20(2)16-29-19)18-22-7-4-8-23(14-22)24-12-13-28-27(30-24)9-5-6-21-10-11-26(34(3)33)25(32)15-21/h5,8-9,11-16,20-21,30,33H,4,6-7,10,17-19H2,1-3H3;4,7-8,10-15,19-20,29,32H,5-6,9,16-18H2,1-3H3;4,7-8,10-15,19-20,29,32H,5-6,9,16-18H2,1-3H3/t20-,21-;19-,20-;19-,20-,34?/m000/s1
• InChIKey: NFOXGDYGRXUZDG-NIWKRJOYSA-N
• XLogP: 12.32
• TPSA: 235.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1417.95
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol?

The IUPAC name of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol (CID 159766649) is 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol.

What is the SMILES notation for 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol?

The canonical SMILES for 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol is CCc1cc(CCCc2nccc(-c3cccc(CN4C[C@H](C)NC[C@@H]4C)c3)n2)ccc1O.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(S(C)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(S(C)=O)c(O)c4)n3)c2)[C@@H](C)CN1.

What is the InChIKey of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol?

The InChIKey is NFOXGDYGRXUZDG-NIWKRJOYSA-N. The full InChI is InChI=1S/C28H36N4O.C27H34N4O3S.C27H34N4O2S/c1-4-24-15-22(11-12-27(24)33)7-6-10-28-29-14-13-26(31-28)25-9-5-8-23(16-25)19-32-18-20(2)30-17-21(32)3;1-19-17-31(20(2)16-29-19)18-22-7-4-8-23(14-22)24-12-13-28-27(30-24)9-5-6-21-10-11-26(25(32)15-21)35(3,33)34;1-19-17-31(20(2)16-29-19)18-22-7-4-8-23(14-22)24-12-13-28-27(30-24)9-5-6-21-10-11-26(34(3)33)25(32)15-21/h5,8-9,11-16,20-21,30,33H,4,6-7,10,17-19H2,1-3H3;4,7-8,10-15,19-20,29,32H,5-6,9,16-18H2,1-3H3;4,7-8,10-15,19-20,29,32H,5-6,9,16-18H2,1-3H3/t20-,21-;19-,20-;19-,20-,34?/m000/s1.

What are the key properties of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol?

4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol has a molecular weight of 1417.95 g/mol, XLogP of 12.32, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol is sourced from PubChem (CID 159766649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).