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

C26H25N9O2 — CID 59747827

About 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

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 (PubChem CID 59747827) has the molecular formula C26H25N9O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59747827
• Molecular Formula: C26H25N9O2
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.21
• IUPAC Name: 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
• SMILES: Cn1c(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2c(=O)n1Cc1cccc(C#N)n1
• InChI: InChI=1S/C26H25N9O2/c1-32-24(36)22-23(25(37)35(32)16-21-10-4-9-20(13-28)30-21)34(14-18-7-3-2-6-17(18)12-27)26(31-22)33-11-5-8-19(29)15-33/h2-4,6-7,9-10,19H,5,8,11,14-16,29H2,1H3
• InChIKey: ZCARPUYDNKWEHJ-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 151.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cn1c(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2c(=O)n1Cc1cccc(C#N)n1.

What is the InChIKey of 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?

The InChIKey is ZCARPUYDNKWEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O2/c1-32-24(36)22-23(25(37)35(32)16-21-10-4-9-20(13-28)30-21)34(14-18-7-3-2-6-17(18)12-27)26(31-22)33-11-5-8-19(29)15-33/h2-4,6-7,9-10,19H,5,8,11,14-16,29H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 495.55 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59747827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).