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

C27H34N4O2S — CID 58199663

IUPAC4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol
SMILESC[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(S(C)=O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C27H34N4O2S/c1-19-17-31(20(2)16-29-19)18-22-7-4-8-23(14-22)24-12-13-28-27(30-24)9-5-6-21-10-11-25(32)26(15-21)34(3)33/h4,7-8,10-15,19-20,29,32H,5-6,9,16-18H2,1-3H3/t19-,20-,34?/m0/s1
InChIKeyBUTFAPUQWGVKOK-FILNNYQLSA-N
MW478.66 g/mol
LogP3.94
Rot. Bonds8

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

4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol (PubChem CID 58199663) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol.

Molecular Properties

Compound Name4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol
PubChem CID58199663
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC Name4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol
SMILESC[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(S(C)=O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C27H34N4O2S/c1-19-17-31(20(2)16-29-19)18-22-7-4-8-23(14-22)24-12-13-28-27(30-24)9-5-6-21-10-11-25(32)26(15-21)34(3)33/h4,7-8,10-15,19-20,29,32H,5-6,9,16-18H2,1-3H3/t19-,20-,34?/m0/s1
InChIKeyBUTFAPUQWGVKOK-FILNNYQLSA-N
XLogP3.94
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-methylsulfinylphenol?
The IUPAC name of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol (CID 58199663) is 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol.
What is the SMILES notation for 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol?
The canonical SMILES for 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol is C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(S(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-methylsulfinylphenol?
The InChIKey is BUTFAPUQWGVKOK-FILNNYQLSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-19-17-31(20(2)16-29-19)18-22-7-4-8-23(14-22)24-12-13-28-27(30-24)9-5-6-21-10-11-25(32)26(15-21)34(3)33/h4,7-8,10-15,19-20,29,32H,5-6,9,16-18H2,1-3H3/t19-,20-,34?/m0/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-methylsulfinylphenol?
4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol has a molecular weight of 478.66 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-methylsulfinylphenol is sourced from PubChem (CID 58199663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).