N'-amino-1-[[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidine-4-carboximidamide

C25H34N10O — CID 135220528

About N'-amino-1-[[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidine-4-carboximidamide

N'-amino-1-[[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidine-4-carboximidamide (PubChem CID 135220528) has the molecular formula C25H34N10O and a molecular weight of 490.62 g/mol. Its IUPAC name is N'-amino-1-[[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidine-4-carboximidamide.

Molecular Properties

• Compound Name: N'-amino-1-[[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidine-4-carboximidamide
• PubChem CID: 135220528
• Molecular Formula: C25H34N10O
• Molecular Weight: 490.62 g/mol
• Exact Mass: 490.29
• IUPAC Name: N'-amino-1-[[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidine-4-carboximidamide
• SMILES: N/N=C(\N)C1CCN(Cc2ccc(Nc3nc(N4CCCCCC4)nc4cn[nH]c(=O)c34)cc2)CC1
• InChI: InChI=1S/C25H34N10O/c26-22(32-27)18-9-13-34(14-10-18)16-17-5-7-19(8-6-17)29-23-21-20(15-28-33-24(21)36)30-25(31-23)35-11-3-1-2-4-12-35/h5-8,15,18H,1-4,9-14,16,27H2,(H2,26,32)(H,33,36)(H,29,30,31)
• InChIKey: ZGVIICKETBJLPW-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 154.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.62
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 N'-amino-1-[[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidine-4-carboximidamide?

The IUPAC name of N'-amino-1-[[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidine-4-carboximidamide (CID 135220528) is N'-amino-1-[[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidine-4-carboximidamide.

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

The canonical SMILES for N'-amino-1-[[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidine-4-carboximidamide is N/N=C(\N)C1CCN(Cc2ccc(Nc3nc(N4CCCCCC4)nc4cn[nH]c(=O)c34)cc2)CC1.

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

The InChIKey is ZGVIICKETBJLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N10O/c26-22(32-27)18-9-13-34(14-10-18)16-17-5-7-19(8-6-17)29-23-21-20(15-28-33-24(21)36)30-25(31-23)35-11-3-1-2-4-12-35/h5-8,15,18H,1-4,9-14,16,27H2,(H2,26,32)(H,33,36)(H,29,30,31).

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

N'-amino-1-[[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidine-4-carboximidamide has a molecular weight of 490.62 g/mol, XLogP of 2.28, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-amino-1-[[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidine-4-carboximidamide is sourced from PubChem (CID 135220528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).