4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine

C18H23FN6 — CID 166604849

IUPAC4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
SMILESFc1cncc(CN2CCN(c3ccnc(N4CCCC4)n3)CC2)c1
InChIInChI=1S/C18H23FN6/c19-16-11-15(12-20-13-16)14-23-7-9-24(10-8-23)17-3-4-21-18(22-17)25-5-1-2-6-25/h3-4,11-13H,1-2,5-10,14H2
InChIKeyJJROQTZQVUYNPQ-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.93
Rot. Bonds4

About 4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine

4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine (PubChem CID 166604849) has the molecular formula C18H23FN6 and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
PubChem CID166604849
Molecular FormulaC18H23FN6
Molecular Weight342.42 g/mol
Exact Mass342.20
IUPAC Name4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
SMILESFc1cncc(CN2CCN(c3ccnc(N4CCCC4)n3)CC2)c1
InChIInChI=1S/C18H23FN6/c19-16-11-15(12-20-13-16)14-23-7-9-24(10-8-23)17-3-4-21-18(22-17)25-5-1-2-6-25/h3-4,11-13H,1-2,5-10,14H2
InChIKeyJJROQTZQVUYNPQ-UHFFFAOYSA-N
XLogP1.93
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine (CID 166604849) is 4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine is Fc1cncc(CN2CCN(c3ccnc(N4CCCC4)n3)CC2)c1.
What is the InChIKey of 4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine?
The InChIKey is JJROQTZQVUYNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6/c19-16-11-15(12-20-13-16)14-23-7-9-24(10-8-23)17-3-4-21-18(22-17)25-5-1-2-6-25/h3-4,11-13H,1-2,5-10,14H2.
What are the key properties of 4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine?
4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine has a molecular weight of 342.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 166604849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).