methyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-6-carboxylate

C28H28ClFN6O3 — CID 163962029

IUPACmethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-6-carboxylate
SMILESCOC(=O)c1cc2c(Nc3cnnc(-c4cc(Cl)ccc4F)c3)ccnc2cc1OCCN1CCN(C)CC1
InChIInChI=1S/C28H28ClFN6O3/c1-35-7-9-36(10-8-35)11-12-39-27-16-25-21(15-22(27)28(37)38-2)24(5-6-31-25)33-19-14-26(34-32-17-19)20-13-18(29)3-4-23(20)30/h3-6,13-17H,7-12H2,1-2H3,(H,31,33,34)
InChIKeySIIVHQWYXWOMPN-UHFFFAOYSA-N
MW551.02 g/mol
LogP4.64
Rot. Bonds8

About methyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-6-carboxylate

methyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-6-carboxylate (PubChem CID 163962029) has the molecular formula C28H28ClFN6O3 and a molecular weight of 551.02 g/mol. Its IUPAC name is methyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-6-carboxylate
PubChem CID163962029
Molecular FormulaC28H28ClFN6O3
Molecular Weight551.02 g/mol
Exact Mass550.19
IUPAC Namemethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-6-carboxylate
SMILESCOC(=O)c1cc2c(Nc3cnnc(-c4cc(Cl)ccc4F)c3)ccnc2cc1OCCN1CCN(C)CC1
InChIInChI=1S/C28H28ClFN6O3/c1-35-7-9-36(10-8-35)11-12-39-27-16-25-21(15-22(27)28(37)38-2)24(5-6-31-25)33-19-14-26(34-32-17-19)20-13-18(29)3-4-23(20)30/h3-6,13-17H,7-12H2,1-2H3,(H,31,33,34)
InChIKeySIIVHQWYXWOMPN-UHFFFAOYSA-N
XLogP4.64
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-6-carboxylate?
The IUPAC name of methyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-6-carboxylate (CID 163962029) is methyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-6-carboxylate.
What is the SMILES notation for methyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-6-carboxylate?
The canonical SMILES for methyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-6-carboxylate is COC(=O)c1cc2c(Nc3cnnc(-c4cc(Cl)ccc4F)c3)ccnc2cc1OCCN1CCN(C)CC1.
What is the InChIKey of methyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-6-carboxylate?
The InChIKey is SIIVHQWYXWOMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O3/c1-35-7-9-36(10-8-35)11-12-39-27-16-25-21(15-22(27)28(37)38-2)24(5-6-31-25)33-19-14-26(34-32-17-19)20-13-18(29)3-4-23(20)30/h3-6,13-17H,7-12H2,1-2H3,(H,31,33,34).
What are the key properties of methyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-6-carboxylate?
methyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-6-carboxylate has a molecular weight of 551.02 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-6-carboxylate is sourced from PubChem (CID 163962029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).