4-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile

C24H18N6O2 — CID 71766358

IUPAC4-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCNC(=O)C5)cc4)nn23)cc1
InChIInChI=1S/C24H18N6O2/c25-13-16-1-3-18(4-2-16)21-14-27-22-10-9-20(28-30(21)22)17-5-7-19(8-6-17)24(32)29-12-11-26-23(31)15-29/h1-10,14H,11-12,15H2,(H,26,31)
InChIKeyWFIAEEVJHRTFJD-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.51
Rot. Bonds3

About 4-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile

4-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile (PubChem CID 71766358) has the molecular formula C24H18N6O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 4-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
PubChem CID71766358
Molecular FormulaC24H18N6O2
Molecular Weight422.45 g/mol
Exact Mass422.15
IUPAC Name4-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCNC(=O)C5)cc4)nn23)cc1
InChIInChI=1S/C24H18N6O2/c25-13-16-1-3-18(4-2-16)21-14-27-22-10-9-20(28-30(21)22)17-5-7-19(8-6-17)24(32)29-12-11-26-23(31)15-29/h1-10,14H,11-12,15H2,(H,26,31)
InChIKeyWFIAEEVJHRTFJD-UHFFFAOYSA-N
XLogP2.51
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The IUPAC name of 4-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile (CID 71766358) is 4-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 4-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile is N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCNC(=O)C5)cc4)nn23)cc1.
What is the InChIKey of 4-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The InChIKey is WFIAEEVJHRTFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O2/c25-13-16-1-3-18(4-2-16)21-14-27-22-10-9-20(28-30(21)22)17-5-7-19(8-6-17)24(32)29-12-11-26-23(31)15-29/h1-10,14H,11-12,15H2,(H,26,31).
What are the key properties of 4-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
4-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile has a molecular weight of 422.45 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 71766358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).