1-(5-fluoro-2-piperazin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile

C13H15FN6O — CID 168806670

IUPAC1-(5-fluoro-2-piperazin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile
SMILESN#CC1CN(C(=O)c2nc(N3CCNCC3)ncc2F)C1
InChIInChI=1S/C13H15FN6O/c14-10-6-17-13(19-3-1-16-2-4-19)18-11(10)12(21)20-7-9(5-15)8-20/h6,9,16H,1-4,7-8H2
InChIKeyKZHOMDBNJGZRPU-UHFFFAOYSA-N
MW290.30 g/mol
LogP-0.38
Rot. Bonds2

About 1-(5-fluoro-2-piperazin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile

1-(5-fluoro-2-piperazin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile (PubChem CID 168806670) has the molecular formula C13H15FN6O and a molecular weight of 290.30 g/mol. Its IUPAC name is 1-(5-fluoro-2-piperazin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-(5-fluoro-2-piperazin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile
PubChem CID168806670
Molecular FormulaC13H15FN6O
Molecular Weight290.30 g/mol
Exact Mass290.13
IUPAC Name1-(5-fluoro-2-piperazin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile
SMILESN#CC1CN(C(=O)c2nc(N3CCNCC3)ncc2F)C1
InChIInChI=1S/C13H15FN6O/c14-10-6-17-13(19-3-1-16-2-4-19)18-11(10)12(21)20-7-9(5-15)8-20/h6,9,16H,1-4,7-8H2
InChIKeyKZHOMDBNJGZRPU-UHFFFAOYSA-N
XLogP-0.38
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-piperazin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile?
The IUPAC name of 1-(5-fluoro-2-piperazin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile (CID 168806670) is 1-(5-fluoro-2-piperazin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile.
What is the SMILES notation for 1-(5-fluoro-2-piperazin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile?
The canonical SMILES for 1-(5-fluoro-2-piperazin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile is N#CC1CN(C(=O)c2nc(N3CCNCC3)ncc2F)C1.
What is the InChIKey of 1-(5-fluoro-2-piperazin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile?
The InChIKey is KZHOMDBNJGZRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN6O/c14-10-6-17-13(19-3-1-16-2-4-19)18-11(10)12(21)20-7-9(5-15)8-20/h6,9,16H,1-4,7-8H2.
What are the key properties of 1-(5-fluoro-2-piperazin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile?
1-(5-fluoro-2-piperazin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile has a molecular weight of 290.30 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-piperazin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile is sourced from PubChem (CID 168806670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).