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

C24H21Cl3N6O — CID 59054360

IUPAC5-(2-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one
SMILESO=c1[nH]ncc2cc(Cc3c(Cl)cccc3Cl)nc(Nc3ccc(N4CCNCC4)cc3Cl)c12
InChIInChI=1S/C24H21Cl3N6O/c25-18-2-1-3-19(26)17(18)11-15-10-14-13-29-32-24(34)22(14)23(30-15)31-21-5-4-16(12-20(21)27)33-8-6-28-7-9-33/h1-5,10,12-13,28H,6-9,11H2,(H,30,31)(H,32,34)
InChIKeyINXCLRYIHZMZSR-UHFFFAOYSA-N
MW515.83 g/mol
LogP5.02
Rot. Bonds5

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

5-(2-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one (PubChem CID 59054360) has the molecular formula C24H21Cl3N6O and a molecular weight of 515.83 g/mol. Its IUPAC name is 5-(2-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-(2-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one
PubChem CID59054360
Molecular FormulaC24H21Cl3N6O
Molecular Weight515.83 g/mol
Exact Mass514.08
IUPAC Name5-(2-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one
SMILESO=c1[nH]ncc2cc(Cc3c(Cl)cccc3Cl)nc(Nc3ccc(N4CCNCC4)cc3Cl)c12
InChIInChI=1S/C24H21Cl3N6O/c25-18-2-1-3-19(26)17(18)11-15-10-14-13-29-32-24(34)22(14)23(30-15)31-21-5-4-16(12-20(21)27)33-8-6-28-7-9-33/h1-5,10,12-13,28H,6-9,11H2,(H,30,31)(H,32,34)
InChIKeyINXCLRYIHZMZSR-UHFFFAOYSA-N
XLogP5.02
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.83
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one?
The IUPAC name of 5-(2-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one (CID 59054360) is 5-(2-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-(2-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one?
The canonical SMILES for 5-(2-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)cc3Cl)c12.
What is the InChIKey of 5-(2-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one?
The InChIKey is INXCLRYIHZMZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl3N6O/c25-18-2-1-3-19(26)17(18)11-15-10-14-13-29-32-24(34)22(14)23(30-15)31-21-5-4-16(12-20(21)27)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-(2-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one?
5-(2-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-(2-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 59054360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).