2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione

C22H25FN6O2 — CID 59747821

IUPAC2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c(=O)n(C)n(Cc3ccccc3F)c(=O)c21
InChIInChI=1S/C22H25FN6O2/c1-3-4-12-28-19-18(25-22(28)27-11-7-9-16(24)14-27)20(30)26(2)29(21(19)31)13-15-8-5-6-10-17(15)23/h5-6,8,10,16H,7,9,11-14,24H2,1-2H3
InChIKeyXGWIFJICZAIKSJ-UHFFFAOYSA-N
MW424.48 g/mol
LogP1.03
Rot. Bonds4

About 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione (PubChem CID 59747821) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione
PubChem CID59747821
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c(=O)n(C)n(Cc3ccccc3F)c(=O)c21
InChIInChI=1S/C22H25FN6O2/c1-3-4-12-28-19-18(25-22(28)27-11-7-9-16(24)14-27)20(30)26(2)29(21(19)31)13-15-8-5-6-10-17(15)23/h5-6,8,10,16H,7,9,11-14,24H2,1-2H3
InChIKeyXGWIFJICZAIKSJ-UHFFFAOYSA-N
XLogP1.03
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
CID 11442459
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione
CID 23582669
2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile
CID 71056101
2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
CID 11339674
2-(3-aminopiperidin-1-yl)-5-[1-(2H-benzotriazol-5-yl)ethyl]-3-but-2-ynyl-6-methylimidazo[4,5-d]pyridazine-4,7-dione
CID 69200441
tert-butyl N-[(3R)-1-[3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate
CID 69201539
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
6-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile
CID 59747827
tert-butyl N-[1-[3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate
CID 69202860
6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile
CID 89232027
2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
CID 70333425
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-(2-methoxyethyl)-5-(1,5-naphthyridin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
CID 23582602

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione (CID 59747821) is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione is CC#CCn1c(N2CCCC(N)C2)nc2c(=O)n(C)n(Cc3ccccc3F)c(=O)c21.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione?
The InChIKey is XGWIFJICZAIKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-3-4-12-28-19-18(25-22(28)27-11-7-9-16(24)14-27)20(30)26(2)29(21(19)31)13-15-8-5-6-10-17(15)23/h5-6,8,10,16H,7,9,11-14,24H2,1-2H3.
What are the key properties of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione?
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione has a molecular weight of 424.48 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione is sourced from PubChem (CID 59747821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).