3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(1-methylbenzotriazol-5-yl)methyl]imidazo[4,5-d]pyridazin-4-one

C22H25N9O — CID 21098090

IUPAC3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(1-methylbenzotriazol-5-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCCNCC2)nc2cnn(Cc3ccc4c(c3)nnn4C)c(=O)c21
InChIInChI=1S/C22H25N9O/c1-3-4-11-30-20-18(25-22(30)29-10-5-8-23-9-12-29)14-24-31(21(20)32)15-16-6-7-19-17(13-16)26-27-28(19)2/h6-7,13-14,23H,5,8-12,15H2,1-2H3
InChIKeyKPQCWGCVZQYCLX-UHFFFAOYSA-N
MW431.50 g/mol
LogP0.75
Rot. Bonds4

About 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(1-methylbenzotriazol-5-yl)methyl]imidazo[4,5-d]pyridazin-4-one

3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(1-methylbenzotriazol-5-yl)methyl]imidazo[4,5-d]pyridazin-4-one (PubChem CID 21098090) has the molecular formula C22H25N9O and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(1-methylbenzotriazol-5-yl)methyl]imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(1-methylbenzotriazol-5-yl)methyl]imidazo[4,5-d]pyridazin-4-one
PubChem CID21098090
Molecular FormulaC22H25N9O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(1-methylbenzotriazol-5-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCCNCC2)nc2cnn(Cc3ccc4c(c3)nnn4C)c(=O)c21
InChIInChI=1S/C22H25N9O/c1-3-4-11-30-20-18(25-22(30)29-10-5-8-23-9-12-29)14-24-31(21(20)32)15-16-6-7-19-17(13-16)26-27-28(19)2/h6-7,13-14,23H,5,8-12,15H2,1-2H3
InChIKeyKPQCWGCVZQYCLX-UHFFFAOYSA-N
XLogP0.75
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
CID 59424079
2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile
CID 57472752
3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 21098096
3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid
CID 58638474
5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid
CID 58638187
3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one
CID 23070898
5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
CID 57472816
4-[(3-ethyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide
CID 70859946
methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate
CID 58638320
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione
CID 68840359
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054526
methyl 4-[(3-ethyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate
CID 70859867

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(1-methylbenzotriazol-5-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(1-methylbenzotriazol-5-yl)methyl]imidazo[4,5-d]pyridazin-4-one (CID 21098090) is 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(1-methylbenzotriazol-5-yl)methyl]imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(1-methylbenzotriazol-5-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(1-methylbenzotriazol-5-yl)methyl]imidazo[4,5-d]pyridazin-4-one is CC#CCn1c(N2CCCNCC2)nc2cnn(Cc3ccc4c(c3)nnn4C)c(=O)c21.
What is the InChIKey of 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(1-methylbenzotriazol-5-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The InChIKey is KPQCWGCVZQYCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O/c1-3-4-11-30-20-18(25-22(30)29-10-5-8-23-9-12-29)14-24-31(21(20)32)15-16-6-7-19-17(13-16)26-27-28(19)2/h6-7,13-14,23H,5,8-12,15H2,1-2H3.
What are the key properties of 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(1-methylbenzotriazol-5-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(1-methylbenzotriazol-5-yl)methyl]imidazo[4,5-d]pyridazin-4-one has a molecular weight of 431.50 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(1-methylbenzotriazol-5-yl)methyl]imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 21098090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).