6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile

C20H24N8O2 — CID 71056108

IUPAC6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile
SMILESCCn1c(N2CCCC(N)C2)nc2c(=O)n(C)n(Cc3cccc(C#N)n3)c(=O)c21
InChIInChI=1S/C20H24N8O2/c1-3-27-17-16(24-20(27)26-9-5-6-13(22)11-26)18(29)25(2)28(19(17)30)12-15-8-4-7-14(10-21)23-15/h4,7-8,13H,3,5-6,9,11-12,22H2,1-2H3
InChIKeyLIYXZTSRMGTAQE-UHFFFAOYSA-N
MW408.47 g/mol
LogP0.16
Rot. Bonds4

About 6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile

6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile (PubChem CID 71056108) has the molecular formula C20H24N8O2 and a molecular weight of 408.47 g/mol. Its IUPAC name is 6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile
PubChem CID71056108
Molecular FormulaC20H24N8O2
Molecular Weight408.47 g/mol
Exact Mass408.20
IUPAC Name6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile
SMILESCCn1c(N2CCCC(N)C2)nc2c(=O)n(C)n(Cc3cccc(C#N)n3)c(=O)c21
InChIInChI=1S/C20H24N8O2/c1-3-27-17-16(24-20(27)26-9-5-6-13(22)11-26)18(29)25(2)28(19(17)30)12-15-8-4-7-14(10-21)23-15/h4,7-8,13H,3,5-6,9,11-12,22H2,1-2H3
InChIKeyLIYXZTSRMGTAQE-UHFFFAOYSA-N
XLogP0.16
TPSA127.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile with MolForge

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Related Compounds

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
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-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile
CID 71056101
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-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
CID 11339674
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-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione
CID 59747821
3-[2-(3-aminopiperidin-1-yl)-3-ethyl-5-(1,5-naphthyridin-3-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]propanenitrile
CID 71056126
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-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzonitrile
CID 21054401
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
6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-(1,5-naphthyridin-2-ylmethyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 70305403

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile (CID 71056108) is 6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile is CCn1c(N2CCCC(N)C2)nc2c(=O)n(C)n(Cc3cccc(C#N)n3)c(=O)c21.
What is the InChIKey of 6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile?
The InChIKey is LIYXZTSRMGTAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O2/c1-3-27-17-16(24-20(27)26-9-5-6-13(22)11-26)18(29)25(2)28(19(17)30)12-15-8-4-7-14(10-21)23-15/h4,7-8,13H,3,5-6,9,11-12,22H2,1-2H3.
What are the key properties of 6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile?
6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile has a molecular weight of 408.47 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 71056108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).