7-(2,3-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one

C24H22Cl2N6O3 — CID 59054009

IUPAC7-(2,3-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
SMILESCOc1cc(N2CCNCC2)ccc1Nc1nc(Oc2cccc(Cl)c2Cl)cc2cn[nH]c(=O)c12
InChIInChI=1S/C24H22Cl2N6O3/c1-34-19-12-15(32-9-7-27-8-10-32)5-6-17(19)29-23-21-14(13-28-31-24(21)33)11-20(30-23)35-18-4-2-3-16(25)22(18)26/h2-6,11-13,27H,7-10H2,1H3,(H,29,30)(H,31,33)
InChIKeyUCIXYIXZTXJIHX-UHFFFAOYSA-N
MW513.39 g/mol
LogP4.58
Rot. Bonds6

About 7-(2,3-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one

7-(2,3-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one (PubChem CID 59054009) has the molecular formula C24H22Cl2N6O3 and a molecular weight of 513.39 g/mol. Its IUPAC name is 7-(2,3-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name7-(2,3-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
PubChem CID59054009
Molecular FormulaC24H22Cl2N6O3
Molecular Weight513.39 g/mol
Exact Mass512.11
IUPAC Name7-(2,3-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
SMILESCOc1cc(N2CCNCC2)ccc1Nc1nc(Oc2cccc(Cl)c2Cl)cc2cn[nH]c(=O)c12
InChIInChI=1S/C24H22Cl2N6O3/c1-34-19-12-15(32-9-7-27-8-10-32)5-6-17(19)29-23-21-14(13-28-31-24(21)33)11-20(30-23)35-18-4-2-3-16(25)22(18)26/h2-6,11-13,27H,7-10H2,1H3,(H,29,30)(H,31,33)
InChIKeyUCIXYIXZTXJIHX-UHFFFAOYSA-N
XLogP4.58
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.39
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

7-(2-chlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 59054424
7-(2-chloro-6-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 59053641
7-(2,3-dichloro-4-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 59053450
2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one
CID 59053891
7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one
CID 90187849
5-(2-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one
CID 59054360
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyanilino]-7-chloro-3H-pyrido[3,4-d]pyridazin-4-one
CID 88757197
7-chloro-5-(2-methoxyanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 88756925
N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394559
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
tert-butyl 4-[4-[[7-[(2,6-dichlorophenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
CID 90187468

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
The IUPAC name of 7-(2,3-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one (CID 59054009) is 7-(2,3-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one.
What is the SMILES notation for 7-(2,3-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
The canonical SMILES for 7-(2,3-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one is COc1cc(N2CCNCC2)ccc1Nc1nc(Oc2cccc(Cl)c2Cl)cc2cn[nH]c(=O)c12.
What is the InChIKey of 7-(2,3-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
The InChIKey is UCIXYIXZTXJIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O3/c1-34-19-12-15(32-9-7-27-8-10-32)5-6-17(19)29-23-21-14(13-28-31-24(21)33)11-20(30-23)35-18-4-2-3-16(25)22(18)26/h2-6,11-13,27H,7-10H2,1H3,(H,29,30)(H,31,33).
What are the key properties of 7-(2,3-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
7-(2,3-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one has a molecular weight of 513.39 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 59054009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).