5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one

C19H22N8O — CID 59424079

IUPAC5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(N)nc3)c(=O)c21
InChIInChI=1S/C19H22N8O/c1-2-3-8-26-17-15(24-19(26)25-9-6-21-7-10-25)12-23-27(18(17)28)13-14-4-5-16(20)22-11-14/h4-5,11-12,21H,6-10,13H2,1H3,(H2,20,22)
InChIKeySDZVJIYHRSLIPS-UHFFFAOYSA-N
MW378.44 g/mol
LogP0.05
Rot. Bonds4

About 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one

5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one (PubChem CID 59424079) has the molecular formula C19H22N8O and a molecular weight of 378.44 g/mol. Its IUPAC name is 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
PubChem CID59424079
Molecular FormulaC19H22N8O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC Name5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(N)nc3)c(=O)c21
InChIInChI=1S/C19H22N8O/c1-2-3-8-26-17-15(24-19(26)25-9-6-21-7-10-25)12-23-27(18(17)28)13-14-4-5-16(20)22-11-14/h4-5,11-12,21H,6-10,13H2,1H3,(H2,20,22)
InChIKeySDZVJIYHRSLIPS-UHFFFAOYSA-N
XLogP0.05
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one (CID 59424079) is 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one is CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(N)nc3)c(=O)c21.
What is the InChIKey of 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one?
The InChIKey is SDZVJIYHRSLIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O/c1-2-3-8-26-17-15(24-19(26)25-9-6-21-7-10-25)12-23-27(18(17)28)13-14-4-5-16(20)22-11-14/h4-5,11-12,21H,6-10,13H2,1H3,(H2,20,22).
What are the key properties of 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one?
5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one has a molecular weight of 378.44 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 59424079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).