1-[2-fluoro-3-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]-3-(2-methyl-4-pyridinyl)urea

C21H28FN5O3S — CID 68548645

IUPAC1-[2-fluoro-3-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]-3-(2-methyl-4-pyridinyl)urea
SMILESCCCS(=O)(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccnc(C)c3)c2F)CC1
InChIInChI=1S/C21H28FN5O3S/c1-3-13-31(29,30)27-11-9-26(10-12-27)15-17-5-4-6-19(20(17)22)25-21(28)24-18-7-8-23-16(2)14-18/h4-8,14H,3,9-13,15H2,1-2H3,(H2,23,24,25,28)
InChIKeySZKKOLRJEWBTAY-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.03
Rot. Bonds7

About 1-[2-fluoro-3-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]-3-(2-methyl-4-pyridinyl)urea

1-[2-fluoro-3-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]-3-(2-methyl-4-pyridinyl)urea (PubChem CID 68548645) has the molecular formula C21H28FN5O3S and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[2-fluoro-3-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]-3-(2-methyl-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-3-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]-3-(2-methyl-4-pyridinyl)urea
PubChem CID68548645
Molecular FormulaC21H28FN5O3S
Molecular Weight449.55 g/mol
Exact Mass449.19
IUPAC Name1-[2-fluoro-3-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]-3-(2-methyl-4-pyridinyl)urea
SMILESCCCS(=O)(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccnc(C)c3)c2F)CC1
InChIInChI=1S/C21H28FN5O3S/c1-3-13-31(29,30)27-11-9-26(10-12-27)15-17-5-4-6-19(20(17)22)25-21(28)24-18-7-8-23-16(2)14-18/h4-8,14H,3,9-13,15H2,1-2H3,(H2,23,24,25,28)
InChIKeySZKKOLRJEWBTAY-UHFFFAOYSA-N
XLogP3.03
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23641795
1-[3-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23642063
ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate
CID 23641800
1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68550856
1-[3-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 67334853
1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 90483955
1-[3-[(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66677192
1-[2-fluoro-3-[[(3R)-3-(methoxymethyl)-4-methylsulfonylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68548611
1-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-3-pyridin-3-ylurea
CID 66548508
[4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid
CID 174539782
4-[[2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68551625
N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide
CID 68549478

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]-3-(2-methyl-4-pyridinyl)urea?
The IUPAC name of 1-[2-fluoro-3-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]-3-(2-methyl-4-pyridinyl)urea (CID 68548645) is 1-[2-fluoro-3-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]-3-(2-methyl-4-pyridinyl)urea.
What is the SMILES notation for 1-[2-fluoro-3-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]-3-(2-methyl-4-pyridinyl)urea?
The canonical SMILES for 1-[2-fluoro-3-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]-3-(2-methyl-4-pyridinyl)urea is CCCS(=O)(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccnc(C)c3)c2F)CC1.
What is the InChIKey of 1-[2-fluoro-3-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]-3-(2-methyl-4-pyridinyl)urea?
The InChIKey is SZKKOLRJEWBTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3S/c1-3-13-31(29,30)27-11-9-26(10-12-27)15-17-5-4-6-19(20(17)22)25-21(28)24-18-7-8-23-16(2)14-18/h4-8,14H,3,9-13,15H2,1-2H3,(H2,23,24,25,28).
What are the key properties of 1-[2-fluoro-3-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]-3-(2-methyl-4-pyridinyl)urea?
1-[2-fluoro-3-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]-3-(2-methyl-4-pyridinyl)urea has a molecular weight of 449.55 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]-3-(2-methyl-4-pyridinyl)urea is sourced from PubChem (CID 68548645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).