4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C27H28FN5O4 — CID 118650860

IUPAC4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCOc1ccc(Oc2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(N)=O)c(C)c4)n3n2)cc1F
InChIInChI=1S/C27H28FN5O4/c1-16-11-18(3-5-20(16)26(29)34)23-15-31-27-22(30-14-17-7-9-36-10-8-17)13-25(32-33(23)27)37-19-4-6-24(35-2)21(28)12-19/h3-6,11-13,15,17,30H,7-10,14H2,1-2H3,(H2,29,34)
InChIKeyJQTHHBZVGQBUPD-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.58
Rot. Bonds8

About 4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 118650860) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is 4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID118650860
Molecular FormulaC27H28FN5O4
Molecular Weight505.55 g/mol
Exact Mass505.21
IUPAC Name4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCOc1ccc(Oc2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(N)=O)c(C)c4)n3n2)cc1F
InChIInChI=1S/C27H28FN5O4/c1-16-11-18(3-5-20(16)26(29)34)23-15-31-27-22(30-14-17-7-9-36-10-8-17)13-25(32-33(23)27)37-19-4-6-24(35-2)21(28)12-19/h3-6,11-13,15,17,30H,7-10,14H2,1-2H3,(H2,29,34)
InChIKeyJQTHHBZVGQBUPD-UHFFFAOYSA-N
XLogP4.58
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of 4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 118650860) is 4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for 4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for 4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is COc1ccc(Oc2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(N)=O)c(C)c4)n3n2)cc1F.
What is the InChIKey of 4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is JQTHHBZVGQBUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-16-11-18(3-5-20(16)26(29)34)23-15-31-27-22(30-14-17-7-9-36-10-8-17)13-25(32-33(23)27)37-19-4-6-24(35-2)21(28)12-19/h3-6,11-13,15,17,30H,7-10,14H2,1-2H3,(H2,29,34).
What are the key properties of 4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 505.55 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 118650860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).