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

C26H32FN5O3S — CID 58199640

IUPAC5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(S(N)(=O)=O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C26H32FN5O3S/c1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-24(33)25(13-19)36(28,34)35/h6-13,17-18,30,33H,3-5,14-16H2,1-2H3,(H2,28,34,35)/t17-,18-/m0/s1
InChIKeyQMEVTUDOFLJUMH-ROUUACIJSA-N
MW513.64 g/mol
LogP2.99
Rot. Bonds8

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

5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide (PubChem CID 58199640) has the molecular formula C26H32FN5O3S and a molecular weight of 513.64 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-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide
PubChem CID58199640
Molecular FormulaC26H32FN5O3S
Molecular Weight513.64 g/mol
Exact Mass513.22
IUPAC Name5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(S(N)(=O)=O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C26H32FN5O3S/c1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-24(33)25(13-19)36(28,34)35/h6-13,17-18,30,33H,3-5,14-16H2,1-2H3,(H2,28,34,35)/t17-,18-/m0/s1
InChIKeyQMEVTUDOFLJUMH-ROUUACIJSA-N
XLogP2.99
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(E)-2-[2-[4-piperazin-1-ylsulfonyl-2-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol
CID 16662844
2-fluoro-N-[4-(15-hydroxy-13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-methylbenzenesulfonamide
CID 57538481
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
5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol
CID 58199587
2-Fluoro-4-[3-[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199623
4-[3-[4-[3-[[Ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol
CID 58199630
4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol
CID 58199635
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-hydroxybenzenesulfonamide?
The IUPAC name of 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide (CID 58199640) is 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide.
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-hydroxybenzenesulfonamide?
The canonical SMILES for 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide is C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(S(N)(=O)=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-hydroxybenzenesulfonamide?
The InChIKey is QMEVTUDOFLJUMH-ROUUACIJSA-N. The full InChI is InChI=1S/C26H32FN5O3S/c1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-24(33)25(13-19)36(28,34)35/h6-13,17-18,30,33H,3-5,14-16H2,1-2H3,(H2,28,34,35)/t17-,18-/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-hydroxybenzenesulfonamide?
5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide has a molecular weight of 513.64 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-hydroxybenzenesulfonamide is sourced from PubChem (CID 58199640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).