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

C24H22Cl2FN7O2 — CID 59053450

IUPAC7-(2,3-dichloro-4-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
SMILESCOc1cc(N2CCNCC2)ccc1Nc1nc(Nc2ccc(F)c(Cl)c2Cl)cc2cn[nH]c(=O)c12
InChIInChI=1S/C24H22Cl2FN7O2/c1-36-18-11-14(34-8-6-28-7-9-34)2-4-16(18)31-23-20-13(12-29-33-24(20)35)10-19(32-23)30-17-5-3-15(27)21(25)22(17)26/h2-5,10-12,28H,6-9H2,1H3,(H,33,35)(H2,30,31,32)
InChIKeyAOIWFIPRRQYDJD-UHFFFAOYSA-N
MW530.39 g/mol
LogP4.67
Rot. Bonds6

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

7-(2,3-dichloro-4-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one (PubChem CID 59053450) has the molecular formula C24H22Cl2FN7O2 and a molecular weight of 530.39 g/mol. Its IUPAC name is 7-(2,3-dichloro-4-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name7-(2,3-dichloro-4-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
PubChem CID59053450
Molecular FormulaC24H22Cl2FN7O2
Molecular Weight530.39 g/mol
Exact Mass529.12
IUPAC Name7-(2,3-dichloro-4-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
SMILESCOc1cc(N2CCNCC2)ccc1Nc1nc(Nc2ccc(F)c(Cl)c2Cl)cc2cn[nH]c(=O)c12
InChIInChI=1S/C24H22Cl2FN7O2/c1-36-18-11-14(34-8-6-28-7-9-34)2-4-16(18)31-23-20-13(12-29-33-24(20)35)10-19(32-23)30-17-5-3-15(27)21(25)22(17)26/h2-5,10-12,28H,6-9H2,1H3,(H,33,35)(H2,30,31,32)
InChIKeyAOIWFIPRRQYDJD-UHFFFAOYSA-N
XLogP4.67
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.39
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 59054009
7-(2-chlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 59054424
7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one
CID 90187849
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
2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one
CID 59053891
5-(2-chloro-4-piperazin-1-ylanilino)-7-[(2,6-dichlorophenyl)methyl]-3H-pyrido[3,4-d]pyridazin-4-one
CID 59054360
2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol
CID 177118070
7-chloro-5-(2-methoxyanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 88756925
tert-butyl 4-[4-[(7-chloro-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
CID 90188013
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-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dichloro-4-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
The IUPAC name of 7-(2,3-dichloro-4-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one (CID 59053450) is 7-(2,3-dichloro-4-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one.
What is the SMILES notation for 7-(2,3-dichloro-4-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
The canonical SMILES for 7-(2,3-dichloro-4-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one is COc1cc(N2CCNCC2)ccc1Nc1nc(Nc2ccc(F)c(Cl)c2Cl)cc2cn[nH]c(=O)c12.
What is the InChIKey of 7-(2,3-dichloro-4-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
The InChIKey is AOIWFIPRRQYDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN7O2/c1-36-18-11-14(34-8-6-28-7-9-34)2-4-16(18)31-23-20-13(12-29-33-24(20)35)10-19(32-23)30-17-5-3-15(27)21(25)22(17)26/h2-5,10-12,28H,6-9H2,1H3,(H,33,35)(H2,30,31,32).
What are the key properties of 7-(2,3-dichloro-4-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
7-(2,3-dichloro-4-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one has a molecular weight of 530.39 g/mol, XLogP of 4.67, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dichloro-4-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 59053450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).