4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile

C16H17N5 — CID 60870023

IUPAC4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(c3ccc(N)nc3)CC2)cc1
InChIInChI=1S/C16H17N5/c17-11-13-1-3-14(4-2-13)20-7-9-21(10-8-20)15-5-6-16(18)19-12-15/h1-6,12H,7-10H2,(H2,18,19)
InChIKeyOVCSWBVPXOBBSJ-UHFFFAOYSA-N
MW279.35 g/mol
LogP1.86
Rot. Bonds2

About 4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile

4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile (PubChem CID 60870023) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile
PubChem CID60870023
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(c3ccc(N)nc3)CC2)cc1
InChIInChI=1S/C16H17N5/c17-11-13-1-3-14(4-2-13)20-7-9-21(10-8-20)15-5-6-16(18)19-12-15/h1-6,12H,7-10H2,(H2,18,19)
InChIKeyOVCSWBVPXOBBSJ-UHFFFAOYSA-N
XLogP1.86
TPSA69.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile (CID 60870023) is 4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(c3ccc(N)nc3)CC2)cc1.
What is the InChIKey of 4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile?
The InChIKey is OVCSWBVPXOBBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c17-11-13-1-3-14(4-2-13)20-7-9-21(10-8-20)15-5-6-16(18)19-12-15/h1-6,12H,7-10H2,(H2,18,19).
What are the key properties of 4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile?
4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile has a molecular weight of 279.35 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 60870023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).