2-[1-[[4-[[2-(4-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide

C26H34N12O — CID 135220516

About 2-[1-[[4-[[2-(4-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide

2-[1-[[4-[[2-(4-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide (PubChem CID 135220516) has the molecular formula C26H34N12O and a molecular weight of 530.64 g/mol. Its IUPAC name is 2-[1-[[4-[[2-(4-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide.

Molecular Properties

• Compound Name: 2-[1-[[4-[[2-(4-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide
• PubChem CID: 135220516
• Molecular Formula: C26H34N12O
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.30
• IUPAC Name: 2-[1-[[4-[[2-(4-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide
• SMILES: N#CC1CCN(c2nc(Nc3ccc(CN4CCC(C/C(N)=N/NN)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1
• InChI: InChI=1S/C26H34N12O/c27-14-18-7-11-38(12-8-18)26-32-21-15-30-35-25(39)23(21)24(33-26)31-20-3-1-19(2-4-20)16-37-9-5-17(6-10-37)13-22(28)34-36-29/h1-4,15,17-18,36H,5-13,16,29H2,(H2,28,34)(H,35,39)(H,31,32,33)
• InChIKey: CTZZOWMLBYKYKQ-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 190.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[[2-(4-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide?

The IUPAC name of 2-[1-[[4-[[2-(4-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide (CID 135220516) is 2-[1-[[4-[[2-(4-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide.

What is the SMILES notation for 2-[1-[[4-[[2-(4-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide?

The canonical SMILES for 2-[1-[[4-[[2-(4-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide is N#CC1CCN(c2nc(Nc3ccc(CN4CCC(C/C(N)=N/NN)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1.

What is the InChIKey of 2-[1-[[4-[[2-(4-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide?

The InChIKey is CTZZOWMLBYKYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N12O/c27-14-18-7-11-38(12-8-18)26-32-21-15-30-35-25(39)23(21)24(33-26)31-20-3-1-19(2-4-20)16-37-9-5-17(6-10-37)13-22(28)34-36-29/h1-4,15,17-18,36H,5-13,16,29H2,(H2,28,34)(H,35,39)(H,31,32,33).

What are the key properties of 2-[1-[[4-[[2-(4-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide?

2-[1-[[4-[[2-(4-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide has a molecular weight of 530.64 g/mol, XLogP of 1.53, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-[[2-(4-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide is sourced from PubChem (CID 135220516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).