5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one

C21H23N7O2 — CID 57472816

IUPAC5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)c3ccccc3N)c(=O)c21
InChIInChI=1S/C21H23N7O2/c1-2-3-10-27-19-17(25-21(27)26-11-8-23-9-12-26)13-24-28(20(19)30)14-18(29)15-6-4-5-7-16(15)22/h4-7,13,23H,8-12,14,22H2,1H3
InChIKeyROOVCPSUOLPUIK-UHFFFAOYSA-N
MW405.46 g/mol
LogP0.49
Rot. Bonds5

About 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one

5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one (PubChem CID 57472816) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
PubChem CID57472816
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)c3ccccc3N)c(=O)c21
InChIInChI=1S/C21H23N7O2/c1-2-3-10-27-19-17(25-21(27)26-11-8-23-9-12-26)13-24-28(20(19)30)14-18(29)15-6-4-5-7-16(15)22/h4-7,13,23H,8-12,14,22H2,1H3
InChIKeyROOVCPSUOLPUIK-UHFFFAOYSA-N
XLogP0.49
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one (CID 57472816) is 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one is CC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)c3ccccc3N)c(=O)c21.
What is the InChIKey of 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one?
The InChIKey is ROOVCPSUOLPUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-2-3-10-27-19-17(25-21(27)26-11-8-23-9-12-26)13-24-28(20(19)30)14-18(29)15-6-4-5-7-16(15)22/h4-7,13,23H,8-12,14,22H2,1H3.
What are the key properties of 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one?
5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one has a molecular weight of 405.46 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 57472816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).