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

C20H26FN5O — CID 52516092

IUPAC1-[(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-3-pyridin-2-ylurea
SMILESCCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)Nc2ccccn2)CC1
InChIInChI=1S/C20H26FN5O/c1-3-25-10-12-26(13-11-25)18-8-7-16(21)14-17(18)15(2)23-20(27)24-19-6-4-5-9-22-19/h4-9,14-15H,3,10-13H2,1-2H3,(H2,22,23,24,27)/t15-/m0/s1
InChIKeyVMEACQFLSDYLIF-HNNXBMFYSA-N
MW371.46 g/mol
LogP3.25
Rot. Bonds5

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

1-[(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-3-pyridin-2-ylurea (PubChem CID 52516092) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-[(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-3-pyridin-2-ylurea
PubChem CID52516092
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name1-[(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-3-pyridin-2-ylurea
SMILESCCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)Nc2ccccn2)CC1
InChIInChI=1S/C20H26FN5O/c1-3-25-10-12-26(13-11-25)18-8-7-16(21)14-17(18)15(2)23-20(27)24-19-6-4-5-9-22-19/h4-9,14-15H,3,10-13H2,1-2H3,(H2,22,23,24,27)/t15-/m0/s1
InChIKeyVMEACQFLSDYLIF-HNNXBMFYSA-N
XLogP3.25
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]propanamide
CID 119902822
N'-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 86875840
N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-2-carboxamide
CID 94816152
1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]urea
CID 167861465
1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 119122933
5-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-2-N,2-N,6-trimethylpyridine-2,5-dicarboxamide
CID 86890436
1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 110922301
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]prop-2-enamide
CID 60613622
1-ethyl-3-[(1R)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]urea
CID 95760153
(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 96563094
1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine
CID 126813623
2-[4-(2-methylphenyl)piperazin-1-yl]-N-pyridin-2-ylacetamide
CID 23290943

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-3-pyridin-2-ylurea?
The IUPAC name of 1-[(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-3-pyridin-2-ylurea (CID 52516092) is 1-[(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-3-pyridin-2-ylurea.
What is the SMILES notation for 1-[(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-3-pyridin-2-ylurea?
The canonical SMILES for 1-[(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-3-pyridin-2-ylurea is CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)Nc2ccccn2)CC1.
What is the InChIKey of 1-[(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-3-pyridin-2-ylurea?
The InChIKey is VMEACQFLSDYLIF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-3-25-10-12-26(13-11-25)18-8-7-16(21)14-17(18)15(2)23-20(27)24-19-6-4-5-9-22-19/h4-9,14-15H,3,10-13H2,1-2H3,(H2,22,23,24,27)/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-3-pyridin-2-ylurea?
1-[(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-3-pyridin-2-ylurea has a molecular weight of 371.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-3-pyridin-2-ylurea is sourced from PubChem (CID 52516092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).