3-[2-(3-aminopiperidin-1-yl)-3-ethyl-5-(1,5-naphthyridin-3-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]propanenitrile

C24H27N9O2 — CID 71056126

IUPAC3-[2-(3-aminopiperidin-1-yl)-3-ethyl-5-(1,5-naphthyridin-3-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]propanenitrile
SMILESCCn1c(N2CCCC(N)C2)nc2c(=O)n(CCC#N)n(Cc3cnc4cccnc4c3)c(=O)c21
InChIInChI=1S/C24H27N9O2/c1-2-31-21-20(29-24(31)30-10-4-6-17(26)15-30)22(34)32(11-5-8-25)33(23(21)35)14-16-12-19-18(28-13-16)7-3-9-27-19/h3,7,9,12-13,17H,2,4-6,10-11,14-15,26H2,1H3
InChIKeyZNNMGDDKERKYRU-UHFFFAOYSA-N
MW473.54 g/mol
LogP1.21
Rot. Bonds6

About 3-[2-(3-aminopiperidin-1-yl)-3-ethyl-5-(1,5-naphthyridin-3-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]propanenitrile

3-[2-(3-aminopiperidin-1-yl)-3-ethyl-5-(1,5-naphthyridin-3-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]propanenitrile (PubChem CID 71056126) has the molecular formula C24H27N9O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 3-[2-(3-aminopiperidin-1-yl)-3-ethyl-5-(1,5-naphthyridin-3-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(3-aminopiperidin-1-yl)-3-ethyl-5-(1,5-naphthyridin-3-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]propanenitrile
PubChem CID71056126
Molecular FormulaC24H27N9O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name3-[2-(3-aminopiperidin-1-yl)-3-ethyl-5-(1,5-naphthyridin-3-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]propanenitrile
SMILESCCn1c(N2CCCC(N)C2)nc2c(=O)n(CCC#N)n(Cc3cnc4cccnc4c3)c(=O)c21
InChIInChI=1S/C24H27N9O2/c1-2-31-21-20(29-24(31)30-10-4-6-17(26)15-30)22(34)32(11-5-8-25)33(23(21)35)14-16-12-19-18(28-13-16)7-3-9-27-19/h3,7,9,12-13,17H,2,4-6,10-11,14-15,26H2,1H3
InChIKeyZNNMGDDKERKYRU-UHFFFAOYSA-N
XLogP1.21
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

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-(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-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile
CID 71056108
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
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-ethyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione
CID 143196983
6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-(1,5-naphthyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 70305848
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
2-[2-(3-aminopiperidin-1-yl)-3-(cyclopenten-1-ylmethyl)-5-[(3-methylisoquinolin-1-yl)methyl]-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]acetonitrile
CID 59747852
3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile
CID 68860855
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-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 67561422

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-aminopiperidin-1-yl)-3-ethyl-5-(1,5-naphthyridin-3-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]propanenitrile?
The IUPAC name of 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) is 3-[2-(3-aminopiperidin-1-yl)-3-ethyl-5-(1,5-naphthyridin-3-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]propanenitrile.
What is the SMILES notation for 3-[2-(3-aminopiperidin-1-yl)-3-ethyl-5-(1,5-naphthyridin-3-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]propanenitrile?
The canonical SMILES for 3-[2-(3-aminopiperidin-1-yl)-3-ethyl-5-(1,5-naphthyridin-3-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]propanenitrile is CCn1c(N2CCCC(N)C2)nc2c(=O)n(CCC#N)n(Cc3cnc4cccnc4c3)c(=O)c21.
What is the InChIKey of 3-[2-(3-aminopiperidin-1-yl)-3-ethyl-5-(1,5-naphthyridin-3-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]propanenitrile?
The InChIKey is ZNNMGDDKERKYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O2/c1-2-31-21-20(29-24(31)30-10-4-6-17(26)15-30)22(34)32(11-5-8-25)33(23(21)35)14-16-12-19-18(28-13-16)7-3-9-27-19/h3,7,9,12-13,17H,2,4-6,10-11,14-15,26H2,1H3.
What are the key properties of 3-[2-(3-aminopiperidin-1-yl)-3-ethyl-5-(1,5-naphthyridin-3-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]propanenitrile?
3-[2-(3-aminopiperidin-1-yl)-3-ethyl-5-(1,5-naphthyridin-3-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]propanenitrile has a molecular weight of 473.54 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-aminopiperidin-1-yl)-3-ethyl-5-(1,5-naphthyridin-3-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]propanenitrile is sourced from PubChem (CID 71056126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).