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

C27H33FN4O2S — CID 58199587

IUPAC5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(S(C)=O)c(O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C27H33FN4O2S/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)6-4-5-20-8-10-26(35(3)34)25(33)14-20/h7-14,18-19,30,33H,4-6,15-17H2,1-3H3/t18-,19-,35?/m0/s1
InChIKeyAKVZQQNCXMMEDP-QWSYISIVSA-N
MW496.65 g/mol
LogP4.08
Rot. Bonds8

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

5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol (PubChem CID 58199587) has the molecular formula C27H33FN4O2S and a molecular weight of 496.65 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-methylsulfinylphenol.

Molecular Properties

Compound Name5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol
PubChem CID58199587
Molecular FormulaC27H33FN4O2S
Molecular Weight496.65 g/mol
Exact Mass496.23
IUPAC Name5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(S(C)=O)c(O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C27H33FN4O2S/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)6-4-5-20-8-10-26(35(3)34)25(33)14-20/h7-14,18-19,30,33H,4-6,15-17H2,1-3H3/t18-,19-,35?/m0/s1
InChIKeyAKVZQQNCXMMEDP-QWSYISIVSA-N
XLogP4.08
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-((4-(4-Fluorophenyl)-5-(4-(methylsulfonyl)phenyl)pyrimidin-2-yl)methyl)phenol
CID 45267747
4-[[4-(4-Fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-yl]methyl]phenol
CID 45272862
2-fluoro-5-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
CID 16662653
3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199547
3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199551
4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide
CID 58199552
4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199578
4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199585
2-Fluoro-4-[3-[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199623
4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol
CID 58199635
5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide
CID 58199640
4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199650

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-methylsulfinylphenol?
The IUPAC name of 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol (CID 58199587) is 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol.
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-methylsulfinylphenol?
The canonical SMILES for 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol is C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(S(C)=O)c(O)c4)n3)c2)[C@@H](C)CN1.
What is the InChIKey of 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol?
The InChIKey is AKVZQQNCXMMEDP-QWSYISIVSA-N. The full InChI is InChI=1S/C27H33FN4O2S/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)6-4-5-20-8-10-26(35(3)34)25(33)14-20/h7-14,18-19,30,33H,4-6,15-17H2,1-3H3/t18-,19-,35?/m0/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-methylsulfinylphenol?
5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol has a molecular weight of 496.65 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-methylsulfinylphenol is sourced from PubChem (CID 58199587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).