7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one

C19H21ClN6O2 — CID 90187849

IUPAC7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(Cl)cc2cn[nH]c(=O)c12
InChIInChI=1S/C19H21ClN6O2/c1-25-5-7-26(8-6-25)13-3-4-14(15(10-13)28-2)22-18-17-12(9-16(20)23-18)11-21-24-19(17)27/h3-4,9-11H,5-8H2,1-2H3,(H,22,23)(H,24,27)
InChIKeyBEHRDTLXWKZIKJ-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.48
Rot. Bonds4

About 7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one

7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one (PubChem CID 90187849) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one
PubChem CID90187849
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(Cl)cc2cn[nH]c(=O)c12
InChIInChI=1S/C19H21ClN6O2/c1-25-5-7-26(8-6-25)13-3-4-14(15(10-13)28-2)22-18-17-12(9-16(20)23-18)11-21-24-19(17)27/h3-4,9-11H,5-8H2,1-2H3,(H,22,23)(H,24,27)
InChIKeyBEHRDTLXWKZIKJ-UHFFFAOYSA-N
XLogP2.48
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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
7-(2-chlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 59054424
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
7-(2,3-dichloro-4-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 59053450
7-(2,3-dichlorophenoxy)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 59054009
7-(2-chloro-6-fluoroanilino)-5-(2-methoxy-4-piperazin-1-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 59053641
6-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25226300
2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one
CID 59053891
8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268844
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
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 56965976

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one?
The IUPAC name of 7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one (CID 90187849) is 7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one.
What is the SMILES notation for 7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one?
The canonical SMILES for 7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one is COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Cl)cc2cn[nH]c(=O)c12.
What is the InChIKey of 7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one?
The InChIKey is BEHRDTLXWKZIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-25-5-7-26(8-6-25)13-3-4-14(15(10-13)28-2)22-18-17-12(9-16(20)23-18)11-21-24-19(17)27/h3-4,9-11H,5-8H2,1-2H3,(H,22,23)(H,24,27).
What are the key properties of 7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one?
7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one has a molecular weight of 400.87 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 90187849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).