6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one

C33H36Cl2N10O — CID 71224563

About 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one

6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one (PubChem CID 71224563) has the molecular formula C33H36Cl2N10O and a molecular weight of 659.63 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

• Compound Name: 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one
• PubChem CID: 71224563
• Molecular Formula: C33H36Cl2N10O
• Molecular Weight: 659.63 g/mol
• Exact Mass: 658.25
• IUPAC Name: 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)nc(-c5cnn(CCN6CCCCC6)c5)c4n3)cc2)CC1
• InChI: InChI=1S/C33H36Cl2N10O/c1-41-14-17-43(18-15-41)25-10-8-24(9-11-25)38-33-36-21-26-30(39-33)29(40-45(32(26)46)31-27(34)6-5-7-28(31)35)23-20-37-44(22-23)19-16-42-12-3-2-4-13-42/h5-11,20-22H,2-4,12-19H2,1H3,(H,36,38,39)
• InChIKey: BHVZSSNDAAWDCQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 100.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one?

The IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one (CID 71224563) is 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one.

What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one?

The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one is CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)nc(-c5cnn(CCN6CCCCC6)c5)c4n3)cc2)CC1.

What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one?

The InChIKey is BHVZSSNDAAWDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2N10O/c1-41-14-17-43(18-15-41)25-10-8-24(9-11-25)38-33-36-21-26-30(39-33)29(40-45(32(26)46)31-27(34)6-5-7-28(31)35)23-20-37-44(22-23)19-16-42-12-3-2-4-13-42/h5-11,20-22H,2-4,12-19H2,1H3,(H,36,38,39).

What are the key properties of 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one?

6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 659.63 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 71224563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).