5-(3-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one

C24H21Cl3N6O — CID 59053513

About 5-(3-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one

5-(3-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one (PubChem CID 59053513) has the molecular formula C24H21Cl3N6O and a molecular weight of 515.83 g/mol. Its IUPAC name is 5-(3-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 5-(3-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one
• PubChem CID: 59053513
• Molecular Formula: C24H21Cl3N6O
• Molecular Weight: 515.83 g/mol
• Exact Mass: 514.08
• IUPAC Name: 5-(3-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one
• SMILES: O=c1[nH]ncc2cc(Cc3c(Cl)cccc3Cl)nc(Nc3ccc(N4CCNCC4)c(Cl)c3)c12
• InChI: InChI=1S/C24H21Cl3N6O/c25-18-2-1-3-19(26)17(18)11-16-10-14-13-29-32-24(34)22(14)23(31-16)30-15-4-5-21(20(27)12-15)33-8-6-28-7-9-33/h1-5,10,12-13,28H,6-9,11H2,(H,30,31)(H,32,34)
• InChIKey: JNWQPEKQSANDPZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.83
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one?

The IUPAC name of 5-(3-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one (CID 59053513) is 5-(3-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one.

What is the SMILES notation for 5-(3-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one?

The canonical SMILES for 5-(3-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one is O=c1[nH]ncc2cc(Cc3c(Cl)cccc3Cl)nc(Nc3ccc(N4CCNCC4)c(Cl)c3)c12.

What is the InChIKey of 5-(3-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one?

The InChIKey is JNWQPEKQSANDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl3N6O/c25-18-2-1-3-19(26)17(18)11-16-10-14-13-29-32-24(34)22(14)23(31-16)30-15-4-5-21(20(27)12-15)33-8-6-28-7-9-33/h1-5,10,12-13,28H,6-9,11H2,(H,30,31)(H,32,34).

What are the key properties of 5-(3-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one?

5-(3-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one has a molecular weight of 515.83 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 59053513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).