2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one

C22H26N6O — CID 21054526

IUPAC2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCCC(N)C2)nc2cnn(CCc3ccccc3)c(=O)c21
InChIInChI=1S/C22H26N6O/c1-2-3-13-27-20-19(25-22(27)26-12-7-10-18(23)16-26)15-24-28(21(20)29)14-11-17-8-5-4-6-9-17/h4-6,8-9,15,18H,7,10-14,16,23H2,1H3
InChIKeySOJBWLZVDFIUMM-UHFFFAOYSA-N
MW390.49 g/mol
LogP1.79
Rot. Bonds5

About 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one (PubChem CID 21054526) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one
PubChem CID21054526
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCCC(N)C2)nc2cnn(CCc3ccccc3)c(=O)c21
InChIInChI=1S/C22H26N6O/c1-2-3-13-27-20-19(25-22(27)26-12-7-10-18(23)16-26)15-24-28(21(20)29)14-11-17-8-5-4-6-9-17/h4-6,8-9,15,18H,7,10-14,16,23H2,1H3
InChIKeySOJBWLZVDFIUMM-UHFFFAOYSA-N
XLogP1.79
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one (CID 21054526) is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one is CC#CCn1c(N2CCCC(N)C2)nc2cnn(CCc3ccccc3)c(=O)c21.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one?
The InChIKey is SOJBWLZVDFIUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-2-3-13-27-20-19(25-22(27)26-12-7-10-18(23)16-26)15-24-28(21(20)29)14-11-17-8-5-4-6-9-17/h4-6,8-9,15,18H,7,10-14,16,23H2,1H3.
What are the key properties of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one?
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one has a molecular weight of 390.49 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 21054526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).