2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-3-yl]methyl]benzonitrile

C19H21N7O — CID 21054400

IUPAC2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-3-yl]methyl]benzonitrile
SMILESCn1ncc2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2c1=O
InChIInChI=1S/C19H21N7O/c1-24-18(27)17-16(10-22-24)23-19(25-8-4-7-15(21)12-25)26(17)11-14-6-3-2-5-13(14)9-20/h2-3,5-6,10,15H,4,7-8,11-12,21H2,1H3
InChIKeyLHKIRHVRGCKYKZ-UHFFFAOYSA-N
MW363.43 g/mol
LogP0.98
Rot. Bonds3

About 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-3-yl]methyl]benzonitrile

2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-3-yl]methyl]benzonitrile (PubChem CID 21054400) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-3-yl]methyl]benzonitrile
PubChem CID21054400
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-3-yl]methyl]benzonitrile
SMILESCn1ncc2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2c1=O
InChIInChI=1S/C19H21N7O/c1-24-18(27)17-16(10-22-24)23-19(25-8-4-7-15(21)12-25)26(17)11-14-6-3-2-5-13(14)9-20/h2-3,5-6,10,15H,4,7-8,11-12,21H2,1H3
InChIKeyLHKIRHVRGCKYKZ-UHFFFAOYSA-N
XLogP0.98
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-3-yl]methyl]benzonitrile (CID 21054400) is 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-3-yl]methyl]benzonitrile is Cn1ncc2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2c1=O.
What is the InChIKey of 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-3-yl]methyl]benzonitrile?
The InChIKey is LHKIRHVRGCKYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O/c1-24-18(27)17-16(10-22-24)23-19(25-8-4-7-15(21)12-25)26(17)11-14-6-3-2-5-13(14)9-20/h2-3,5-6,10,15H,4,7-8,11-12,21H2,1H3.
What are the key properties of 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-3-yl]methyl]benzonitrile?
2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-3-yl]methyl]benzonitrile has a molecular weight of 363.43 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 21054400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).