1-[(5-fluoro-2-pyridinyl)amino]-4-(4-methylpiperazin-1-yl)butan-2-one

C14H21FN4O — CID 148636888

IUPAC1-[(5-fluoro-2-pyridinyl)amino]-4-(4-methylpiperazin-1-yl)butan-2-one
SMILESCN1CCN(CCC(=O)CNc2ccc(F)cn2)CC1
InChIInChI=1S/C14H21FN4O/c1-18-6-8-19(9-7-18)5-4-13(20)11-17-14-3-2-12(15)10-16-14/h2-3,10H,4-9,11H2,1H3,(H,16,17)
InChIKeyNJGCESLIYPOIHV-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.84
Rot. Bonds6

About 1-[(5-fluoro-2-pyridinyl)amino]-4-(4-methylpiperazin-1-yl)butan-2-one

1-[(5-fluoro-2-pyridinyl)amino]-4-(4-methylpiperazin-1-yl)butan-2-one (PubChem CID 148636888) has the molecular formula C14H21FN4O and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-[(5-fluoro-2-pyridinyl)amino]-4-(4-methylpiperazin-1-yl)butan-2-one.

Molecular Properties

Compound Name1-[(5-fluoro-2-pyridinyl)amino]-4-(4-methylpiperazin-1-yl)butan-2-one
PubChem CID148636888
Molecular FormulaC14H21FN4O
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Name1-[(5-fluoro-2-pyridinyl)amino]-4-(4-methylpiperazin-1-yl)butan-2-one
SMILESCN1CCN(CCC(=O)CNc2ccc(F)cn2)CC1
InChIInChI=1S/C14H21FN4O/c1-18-6-8-19(9-7-18)5-4-13(20)11-17-14-3-2-12(15)10-16-14/h2-3,10H,4-9,11H2,1H3,(H,16,17)
InChIKeyNJGCESLIYPOIHV-UHFFFAOYSA-N
XLogP0.84
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-pyridinyl)amino]-4-(4-methylpiperazin-1-yl)butan-2-one?
The IUPAC name of 1-[(5-fluoro-2-pyridinyl)amino]-4-(4-methylpiperazin-1-yl)butan-2-one (CID 148636888) is 1-[(5-fluoro-2-pyridinyl)amino]-4-(4-methylpiperazin-1-yl)butan-2-one.
What is the SMILES notation for 1-[(5-fluoro-2-pyridinyl)amino]-4-(4-methylpiperazin-1-yl)butan-2-one?
The canonical SMILES for 1-[(5-fluoro-2-pyridinyl)amino]-4-(4-methylpiperazin-1-yl)butan-2-one is CN1CCN(CCC(=O)CNc2ccc(F)cn2)CC1.
What is the InChIKey of 1-[(5-fluoro-2-pyridinyl)amino]-4-(4-methylpiperazin-1-yl)butan-2-one?
The InChIKey is NJGCESLIYPOIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O/c1-18-6-8-19(9-7-18)5-4-13(20)11-17-14-3-2-12(15)10-16-14/h2-3,10H,4-9,11H2,1H3,(H,16,17).
What are the key properties of 1-[(5-fluoro-2-pyridinyl)amino]-4-(4-methylpiperazin-1-yl)butan-2-one?
1-[(5-fluoro-2-pyridinyl)amino]-4-(4-methylpiperazin-1-yl)butan-2-one has a molecular weight of 280.35 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-pyridinyl)amino]-4-(4-methylpiperazin-1-yl)butan-2-one is sourced from PubChem (CID 148636888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).