2-[4-[(5-ethynyl-3-pyridinyl)methyl]piperazin-1-yl]pyrazine

C16H17N5 — CID 166385398

IUPAC2-[4-[(5-ethynyl-3-pyridinyl)methyl]piperazin-1-yl]pyrazine
SMILESC#Cc1cncc(CN2CCN(c3cnccn3)CC2)c1
InChIInChI=1S/C16H17N5/c1-2-14-9-15(11-18-10-14)13-20-5-7-21(8-6-20)16-12-17-3-4-19-16/h1,3-4,9-12H,5-8,13H2
InChIKeyYLSUKZZUZLEQFV-UHFFFAOYSA-N
MW279.35 g/mol
LogP1.18
Rot. Bonds3

About 2-[4-[(5-ethynyl-3-pyridinyl)methyl]piperazin-1-yl]pyrazine

2-[4-[(5-ethynyl-3-pyridinyl)methyl]piperazin-1-yl]pyrazine (PubChem CID 166385398) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 2-[4-[(5-ethynyl-3-pyridinyl)methyl]piperazin-1-yl]pyrazine.

Molecular Properties

Compound Name2-[4-[(5-ethynyl-3-pyridinyl)methyl]piperazin-1-yl]pyrazine
PubChem CID166385398
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name2-[4-[(5-ethynyl-3-pyridinyl)methyl]piperazin-1-yl]pyrazine
SMILESC#Cc1cncc(CN2CCN(c3cnccn3)CC2)c1
InChIInChI=1S/C16H17N5/c1-2-14-9-15(11-18-10-14)13-20-5-7-21(8-6-20)16-12-17-3-4-19-16/h1,3-4,9-12H,5-8,13H2
InChIKeyYLSUKZZUZLEQFV-UHFFFAOYSA-N
XLogP1.18
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-ethynyl-3-pyridinyl)methyl]piperazin-1-yl]pyrazine?
The IUPAC name of 2-[4-[(5-ethynyl-3-pyridinyl)methyl]piperazin-1-yl]pyrazine (CID 166385398) is 2-[4-[(5-ethynyl-3-pyridinyl)methyl]piperazin-1-yl]pyrazine.
What is the SMILES notation for 2-[4-[(5-ethynyl-3-pyridinyl)methyl]piperazin-1-yl]pyrazine?
The canonical SMILES for 2-[4-[(5-ethynyl-3-pyridinyl)methyl]piperazin-1-yl]pyrazine is C#Cc1cncc(CN2CCN(c3cnccn3)CC2)c1.
What is the InChIKey of 2-[4-[(5-ethynyl-3-pyridinyl)methyl]piperazin-1-yl]pyrazine?
The InChIKey is YLSUKZZUZLEQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-2-14-9-15(11-18-10-14)13-20-5-7-21(8-6-20)16-12-17-3-4-19-16/h1,3-4,9-12H,5-8,13H2.
What are the key properties of 2-[4-[(5-ethynyl-3-pyridinyl)methyl]piperazin-1-yl]pyrazine?
2-[4-[(5-ethynyl-3-pyridinyl)methyl]piperazin-1-yl]pyrazine has a molecular weight of 279.35 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-ethynyl-3-pyridinyl)methyl]piperazin-1-yl]pyrazine is sourced from PubChem (CID 166385398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).