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

C21H25N7O2 — CID 71056101

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile
SMILESCCn1c(N2CCC[C@@H](N)C2)nc2c(=O)n(C)n(Cc3ccccc3C#N)c(=O)c21
InChIInChI=1S/C21H25N7O2/c1-3-27-18-17(24-21(27)26-10-6-9-16(23)13-26)19(29)25(2)28(20(18)30)12-15-8-5-4-7-14(15)11-22/h4-5,7-8,16H,3,6,9-10,12-13,23H2,1-2H3/t16-/m1/s1
InChIKeyQIGGPKHUFRYCBR-MRXNPFEDSA-N
MW407.48 g/mol
LogP0.76
Rot. Bonds4

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

2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile (PubChem CID 71056101) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile
PubChem CID71056101
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile
SMILESCCn1c(N2CCC[C@@H](N)C2)nc2c(=O)n(C)n(Cc3ccccc3C#N)c(=O)c21
InChIInChI=1S/C21H25N7O2/c1-3-27-18-17(24-21(27)26-10-6-9-16(23)13-26)19(29)25(2)28(20(18)30)12-15-8-5-4-7-14(15)11-22/h4-5,7-8,16H,3,6,9-10,12-13,23H2,1-2H3/t16-/m1/s1
InChIKeyQIGGPKHUFRYCBR-MRXNPFEDSA-N
XLogP0.76
TPSA114.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
8-((S)-3-amino-piperidin-1-yl)-3-methyl-7-(3-methyl-but-2-enyl)-1-(2-oxo-2-phenyl-ethyl)-3,7-dihydro-purine-2,6-dione
CID 24750278
2-({8-[(3R)-3-Aminopiperidin-1-YL]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-YL}methyl)benzonitrile
CID 6914643
7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 985993
3-Methyl-7-(4-methylbenzyl)-8-(1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1124821
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 1089313
2-{[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl]methyl}benzonitrile
CID 9800721
2-{[2-(3-aminopiperidin-1-yl)-6-methyl-7-oxo-1H,6H,7H-imidazo[4,5-d]pyridazin-1-yl]methyl}benzonitrile
CID 21054400
2-({2-[(3r)-3-Aminopiperidin-1-Yl]-5-Methyl-6,9-Dioxo-5,6,7,9-Tetrahydro-1h-Imidazo[1,2-A]purin-1-Yl}methyl)-4-Fluorobenzonitrile
CID 71203748
8-((R)-3-amino-piperidin-1-yl)-3-methyl-7-(3-methyl-but-2-enyl)-1-(2-oxo-2-phenyl-ethyl)-3,7-dihydro-purine-2,6-dione
CID 24749924
9-benzyl-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3721898
3-Methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpiperidin-1-yl)purine-2,6-dione
CID 2987820

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile (CID 71056101) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile is CCn1c(N2CCC[C@@H](N)C2)nc2c(=O)n(C)n(Cc3ccccc3C#N)c(=O)c21.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile?
The InChIKey is QIGGPKHUFRYCBR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-3-27-18-17(24-21(27)26-10-6-9-16(23)13-26)19(29)25(2)28(20(18)30)12-15-8-5-4-7-14(15)11-22/h4-5,7-8,16H,3,6,9-10,12-13,23H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile has a molecular weight of 407.48 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile is sourced from PubChem (CID 71056101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).