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

C27H33FN4O3S — CID 58199635

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

4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol (PubChem CID 58199635) has the molecular formula C27H33FN4O3S and a molecular weight of 512.65 g/mol. Its IUPAC name is 4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol.

Molecular Properties

• Compound Name: 4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol
• PubChem CID: 58199635
• Molecular Formula: C27H33FN4O3S
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.23
• IUPAC Name: 4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol
• SMILES: C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(S(C)(=O)=O)c4)n3)c2)[C@@H](C)CN1
• InChI: InChI=1S/C27H33FN4O3S/c1-18-16-32(19(2)15-30-18)17-21-7-9-23(28)22(13-21)24-11-12-29-27(31-24)6-4-5-20-8-10-25(33)26(14-20)36(3,34)35/h7-14,18-19,30,33H,4-6,15-17H2,1-3H3/t18-,19-/m0/s1
• InChIKey: XIUPDYHZIMJLIH-OALUTQOASA-N
• XLogP: 3.75
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol (CID 58199635) is 4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol.

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

The canonical SMILES for 4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol is C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(S(C)(=O)=O)c4)n3)c2)[C@@H](C)CN1.

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

The InChIKey is XIUPDYHZIMJLIH-OALUTQOASA-N. The full InChI is InChI=1S/C27H33FN4O3S/c1-18-16-32(19(2)15-30-18)17-21-7-9-23(28)22(13-21)24-11-12-29-27(31-24)6-4-5-20-8-10-25(33)26(14-20)36(3,34)35/h7-14,18-19,30,33H,4-6,15-17H2,1-3H3/t18-,19-/m0/s1.

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

4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol has a molecular weight of 512.65 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol is sourced from PubChem (CID 58199635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).