1-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-(5-fluoro-2-pyridinyl)urea

C16H26FN5O — CID 99595837

IUPAC1-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-(5-fluoro-2-pyridinyl)urea
SMILESCCN1CCN(C[C@@H](C)CNC(=O)Nc2ccc(F)cn2)CC1
InChIInChI=1S/C16H26FN5O/c1-3-21-6-8-22(9-7-21)12-13(2)10-19-16(23)20-15-5-4-14(17)11-18-15/h4-5,11,13H,3,6-10,12H2,1-2H3,(H2,18,19,20,23)/t13-/m0/s1
InChIKeyQWRGPTLAVSJHHR-ZDUSSCGKSA-N
MW323.42 g/mol
LogP1.62
Rot. Bonds6

About 1-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-(5-fluoro-2-pyridinyl)urea

1-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-(5-fluoro-2-pyridinyl)urea (PubChem CID 99595837) has the molecular formula C16H26FN5O and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-(5-fluoro-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-(5-fluoro-2-pyridinyl)urea
PubChem CID99595837
Molecular FormulaC16H26FN5O
Molecular Weight323.42 g/mol
Exact Mass323.21
IUPAC Name1-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-(5-fluoro-2-pyridinyl)urea
SMILESCCN1CCN(C[C@@H](C)CNC(=O)Nc2ccc(F)cn2)CC1
InChIInChI=1S/C16H26FN5O/c1-3-21-6-8-22(9-7-21)12-13(2)10-19-16(23)20-15-5-4-14(17)11-18-15/h4-5,11,13H,3,6-10,12H2,1-2H3,(H2,18,19,20,23)/t13-/m0/s1
InChIKeyQWRGPTLAVSJHHR-ZDUSSCGKSA-N
XLogP1.62
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-(5-fluoro-2-pyridinyl)urea?
The IUPAC name of 1-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-(5-fluoro-2-pyridinyl)urea (CID 99595837) is 1-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-(5-fluoro-2-pyridinyl)urea.
What is the SMILES notation for 1-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-(5-fluoro-2-pyridinyl)urea?
The canonical SMILES for 1-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-(5-fluoro-2-pyridinyl)urea is CCN1CCN(C[C@@H](C)CNC(=O)Nc2ccc(F)cn2)CC1.
What is the InChIKey of 1-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-(5-fluoro-2-pyridinyl)urea?
The InChIKey is QWRGPTLAVSJHHR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26FN5O/c1-3-21-6-8-22(9-7-21)12-13(2)10-19-16(23)20-15-5-4-14(17)11-18-15/h4-5,11,13H,3,6-10,12H2,1-2H3,(H2,18,19,20,23)/t13-/m0/s1.
What are the key properties of 1-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-(5-fluoro-2-pyridinyl)urea?
1-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-(5-fluoro-2-pyridinyl)urea has a molecular weight of 323.42 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-(5-fluoro-2-pyridinyl)urea is sourced from PubChem (CID 99595837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).