6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one

C28H25ClN8O — CID 71223947

About 6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one

6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one (PubChem CID 71223947) has the molecular formula C28H25ClN8O and a molecular weight of 525.02 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

• Compound Name: 6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one
• PubChem CID: 71223947
• Molecular Formula: C28H25ClN8O
• Molecular Weight: 525.02 g/mol
• Exact Mass: 524.18
• IUPAC Name: 6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)nc(-c5ccncc5)c4n3)cc2)CC1
• InChI: InChI=1S/C28H25ClN8O/c1-35-14-16-36(17-15-35)21-8-6-20(7-9-21)32-28-31-18-22-26(33-28)25(19-10-12-30-13-11-19)34-37(27(22)38)24-5-3-2-4-23(24)29/h2-13,18H,14-17H2,1H3,(H,31,32,33)
• InChIKey: OKICXIKIJWNZSA-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.02
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one?

The IUPAC name of 6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one (CID 71223947) is 6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one.

What is the SMILES notation for 6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one?

The canonical SMILES for 6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one is CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)nc(-c5ccncc5)c4n3)cc2)CC1.

What is the InChIKey of 6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one?

The InChIKey is OKICXIKIJWNZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN8O/c1-35-14-16-36(17-15-35)21-8-6-20(7-9-21)32-28-31-18-22-26(33-28)25(19-10-12-30-13-11-19)34-37(27(22)38)24-5-3-2-4-23(24)29/h2-13,18H,14-17H2,1H3,(H,31,32,33).

What are the key properties of 6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one?

6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one has a molecular weight of 525.02 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 71223947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).