2-[6-(5-chloro-2-fluorophenyl)-3-methoxypyridazin-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-4-amine

C27H28ClFN6O2 — CID 175604702

IUPAC2-[6-(5-chloro-2-fluorophenyl)-3-methoxypyridazin-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-4-amine
SMILESCOc1nnc(-c2cc(Cl)ccc2F)cc1-c1cc(N)c2ccc(OCCN3CCN(C)CC3)cc2n1
InChIInChI=1S/C27H28ClFN6O2/c1-34-7-9-35(10-8-34)11-12-37-18-4-5-19-23(30)16-25(31-24(19)14-18)21-15-26(32-33-27(21)36-2)20-13-17(28)3-6-22(20)29/h3-6,13-16H,7-12H2,1-2H3,(H2,30,31)
InChIKeyWPTCNAMCNCOFQR-UHFFFAOYSA-N
MW523.01 g/mol
LogP4.37
Rot. Bonds7

About 2-[6-(5-chloro-2-fluorophenyl)-3-methoxypyridazin-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-4-amine

2-[6-(5-chloro-2-fluorophenyl)-3-methoxypyridazin-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-4-amine (PubChem CID 175604702) has the molecular formula C27H28ClFN6O2 and a molecular weight of 523.01 g/mol. Its IUPAC name is 2-[6-(5-chloro-2-fluorophenyl)-3-methoxypyridazin-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-4-amine.

Molecular Properties

Compound Name2-[6-(5-chloro-2-fluorophenyl)-3-methoxypyridazin-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-4-amine
PubChem CID175604702
Molecular FormulaC27H28ClFN6O2
Molecular Weight523.01 g/mol
Exact Mass522.19
IUPAC Name2-[6-(5-chloro-2-fluorophenyl)-3-methoxypyridazin-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-4-amine
SMILESCOc1nnc(-c2cc(Cl)ccc2F)cc1-c1cc(N)c2ccc(OCCN3CCN(C)CC3)cc2n1
InChIInChI=1S/C27H28ClFN6O2/c1-34-7-9-35(10-8-34)11-12-37-18-4-5-19-23(30)16-25(31-24(19)14-18)21-15-26(32-33-27(21)36-2)20-13-17(28)3-6-22(20)29/h3-6,13-16H,7-12H2,1-2H3,(H2,30,31)
InChIKeyWPTCNAMCNCOFQR-UHFFFAOYSA-N
XLogP4.37
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.01
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-(5-chloro-2-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-4-yl]-3H-pyridine-2,4-diamine
CID 175604766
1-methyl-4-[2-[[7-[2-(4-methylpiperazin-1-yl)ethoxy]-9H-fluoren-2-yl]oxy]ethyl]piperazine
CID 86567481
3,9-bis(chloromethoxy)acridine;3-(4-methylpiperazin-1-yl)propan-1-amine
CID 175557663
5-[2-(4-methylpiperazin-1-yl)ethoxy]pyridin-2-amine
CID 118271335
6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole
CID 90742823
1-[4-[[6-(5-chloro-2-fluorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyridazin-4-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide
CID 175604677
1-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-4-methylpiperazine
CID 60500567
1-[(2,4-difluoro-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperazine
CID 77090012
4-(5-chloro-2-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 74249552
2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole
CID 135820300
1-[2-(4-chloro-3-fluorophenoxy)ethyl]pyrrolidine
CID 82727267
2-chloro-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 107910973

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-chloro-2-fluorophenyl)-3-methoxypyridazin-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-4-amine?
The IUPAC name of 2-[6-(5-chloro-2-fluorophenyl)-3-methoxypyridazin-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-4-amine (CID 175604702) is 2-[6-(5-chloro-2-fluorophenyl)-3-methoxypyridazin-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-4-amine.
What is the SMILES notation for 2-[6-(5-chloro-2-fluorophenyl)-3-methoxypyridazin-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-4-amine?
The canonical SMILES for 2-[6-(5-chloro-2-fluorophenyl)-3-methoxypyridazin-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-4-amine is COc1nnc(-c2cc(Cl)ccc2F)cc1-c1cc(N)c2ccc(OCCN3CCN(C)CC3)cc2n1.
What is the InChIKey of 2-[6-(5-chloro-2-fluorophenyl)-3-methoxypyridazin-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-4-amine?
The InChIKey is WPTCNAMCNCOFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O2/c1-34-7-9-35(10-8-34)11-12-37-18-4-5-19-23(30)16-25(31-24(19)14-18)21-15-26(32-33-27(21)36-2)20-13-17(28)3-6-22(20)29/h3-6,13-16H,7-12H2,1-2H3,(H2,30,31).
What are the key properties of 2-[6-(5-chloro-2-fluorophenyl)-3-methoxypyridazin-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-4-amine?
2-[6-(5-chloro-2-fluorophenyl)-3-methoxypyridazin-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-4-amine has a molecular weight of 523.01 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-chloro-2-fluorophenyl)-3-methoxypyridazin-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-4-amine is sourced from PubChem (CID 175604702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).