1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea

C20H24FN5O2 — CID 66677011

IUPAC1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea
SMILESCC(=O)N1CCN(CCc2cc(F)cc(NC(=O)Nc3cccnc3)c2)CC1
InChIInChI=1S/C20H24FN5O2/c1-15(27)26-9-7-25(8-10-26)6-4-16-11-17(21)13-19(12-16)24-20(28)23-18-3-2-5-22-14-18/h2-3,5,11-14H,4,6-10H2,1H3,(H2,23,24,28)
InChIKeyUBZMTDIIHDHZOP-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.57
Rot. Bonds5

About 1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea

1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea (PubChem CID 66677011) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea
PubChem CID66677011
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea
SMILESCC(=O)N1CCN(CCc2cc(F)cc(NC(=O)Nc3cccnc3)c2)CC1
InChIInChI=1S/C20H24FN5O2/c1-15(27)26-9-7-25(8-10-26)6-4-16-11-17(21)13-19(12-16)24-20(28)23-18-3-2-5-22-14-18/h2-3,5,11-14H,4,6-10H2,1H3,(H2,23,24,28)
InChIKeyUBZMTDIIHDHZOP-UHFFFAOYSA-N
XLogP2.57
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid
CID 68542803
methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate
CID 66676994
1-[3-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-3-pyridin-3-ylurea
CID 11551861
1-[3-[[ethylsulfonyl(methyl)amino]methyl]-5-fluorophenyl]-3-pyridin-3-ylurea
CID 91571266
propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate
CID 66676625
1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676996
4-methyl-N-pyridin-3-ylpiperazine-1-carboxamide
CID 3370606
1-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-3-pyridin-3-ylurea
CID 66548508
1-[4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]methyl]piperazin-1-yl]ethanone
CID 156534539
1-(4-fluoro-2-methylphenyl)-3-pyridin-3-ylurea
CID 47126026
4-[[3-fluoro-5-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68547760
N-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenoxy]propoxy]acetamide
CID 91489253

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea (CID 66677011) is 1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea is CC(=O)N1CCN(CCc2cc(F)cc(NC(=O)Nc3cccnc3)c2)CC1.
What is the InChIKey of 1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea?
The InChIKey is UBZMTDIIHDHZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2/c1-15(27)26-9-7-25(8-10-26)6-4-16-11-17(21)13-19(12-16)24-20(28)23-18-3-2-5-22-14-18/h2-3,5,11-14H,4,6-10H2,1H3,(H2,23,24,28).
What are the key properties of 1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea?
1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea has a molecular weight of 385.44 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 66677011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).