2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one

C24H26N8O — CID 58804595

IUPAC2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N(C)CC(C)N)nc2cnn(Cc3nccc(-c4ccccc4)n3)c(=O)c21
InChIInChI=1S/C24H26N8O/c1-4-5-13-31-22-20(29-24(31)30(3)15-17(2)25)14-27-32(23(22)33)16-21-26-12-11-19(28-21)18-9-7-6-8-10-18/h6-12,14,17H,13,15-16,25H2,1-3H3
InChIKeyZYFWUILCAWNGHA-UHFFFAOYSA-N
MW442.53 g/mol
LogP1.90
Rot. Bonds7

About 2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one

2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one (PubChem CID 58804595) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
PubChem CID58804595
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N(C)CC(C)N)nc2cnn(Cc3nccc(-c4ccccc4)n3)c(=O)c21
InChIInChI=1S/C24H26N8O/c1-4-5-13-31-22-20(29-24(31)30(3)15-17(2)25)14-27-32(23(22)33)16-21-26-12-11-19(28-21)18-9-7-6-8-10-18/h6-12,14,17H,13,15-16,25H2,1-3H3
InChIKeyZYFWUILCAWNGHA-UHFFFAOYSA-N
XLogP1.90
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile
CID 68974412
3-but-2-ynyl-5-methyl-2-phenylimidazo[4,5-d]pyridazin-4-one
CID 58638363
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione
CID 11431677
3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile
CID 68974708
2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 68973857
5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
CID 59424079
2-[2-aminopropyl(methyl)amino]-3-(2-ethyl-3-methylbut-2-enyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-c]pyridin-4-one
CID 71026402
3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid
CID 58638474
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methylpurine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione;8-[[(2S)-2-aminopropyl]-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 165037709
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054526
5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid
CID 58638187
methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate
CID 58638320

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one (CID 58804595) is 2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one is CC#CCn1c(N(C)CC(C)N)nc2cnn(Cc3nccc(-c4ccccc4)n3)c(=O)c21.
What is the InChIKey of 2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The InChIKey is ZYFWUILCAWNGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O/c1-4-5-13-31-22-20(29-24(31)30(3)15-17(2)25)14-27-32(23(22)33)16-21-26-12-11-19(28-21)18-9-7-6-8-10-18/h6-12,14,17H,13,15-16,25H2,1-3H3.
What are the key properties of 2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one has a molecular weight of 442.53 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 58804595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).