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

C27H36N12O — CID 135220534

About 2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-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-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide (PubChem CID 135220534) has the molecular formula C27H36N12O and a molecular weight of 544.67 g/mol. Its IUPAC name is 2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-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-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide
• PubChem CID: 135220534
• Molecular Formula: C27H36N12O
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.31
• IUPAC Name: 2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide
• SMILES: N#CCC1CCN(c2nc(Nc3ccc(CN4CCC(C/C(N)=N/NN)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1
• InChI: InChI=1S/C27H36N12O/c28-10-5-18-8-13-39(14-9-18)27-33-22-16-31-36-26(40)24(22)25(34-27)32-21-3-1-20(2-4-21)17-38-11-6-19(7-12-38)15-23(29)35-37-30/h1-4,16,18-19,37H,5-9,11-15,17,30H2,(H2,29,35)(H,36,40)(H,32,33,34)
• InChIKey: IUSNWWLCVMNRJW-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 190.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	1.92
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-(cyanomethyl)piperidin-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-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide (CID 135220534) is 2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-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-(cyanomethyl)piperidin-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-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide is N#CCC1CCN(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-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide?

The InChIKey is IUSNWWLCVMNRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N12O/c28-10-5-18-8-13-39(14-9-18)27-33-22-16-31-36-26(40)24(22)25(34-27)32-21-3-1-20(2-4-21)17-38-11-6-19(7-12-38)15-23(29)35-37-30/h1-4,16,18-19,37H,5-9,11-15,17,30H2,(H2,29,35)(H,36,40)(H,32,33,34).

What are the key properties of 2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-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-(cyanomethyl)piperidin-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 544.67 g/mol, XLogP of 1.92, 9 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-(cyanomethyl)piperidin-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 135220534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).