[8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol

C28H38FN5O4 — CID 121426185

IUPAC[8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol
SMILESCC(C)(C)Nc1cc(N2CCOCC2)nn2c(Cc3cccc(F)c3COC3CCCCO3)c(CO)nc12
InChIInChI=1S/C28H38FN5O4/c1-28(2,3)31-22-16-25(33-10-13-36-14-11-33)32-34-24(23(17-35)30-27(22)34)15-19-7-6-8-21(29)20(19)18-38-26-9-4-5-12-37-26/h6-8,16,26,31,35H,4-5,9-15,17-18H2,1-3H3
InChIKeyCYUBNWOWLLTZKZ-UHFFFAOYSA-N
MW527.64 g/mol
LogP4.04
Rot. Bonds8

About [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol

[8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol (PubChem CID 121426185) has the molecular formula C28H38FN5O4 and a molecular weight of 527.64 g/mol. Its IUPAC name is [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol.

Molecular Properties

Compound Name[8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol
PubChem CID121426185
Molecular FormulaC28H38FN5O4
Molecular Weight527.64 g/mol
Exact Mass527.29
IUPAC Name[8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol
SMILESCC(C)(C)Nc1cc(N2CCOCC2)nn2c(Cc3cccc(F)c3COC3CCCCO3)c(CO)nc12
InChIInChI=1S/C28H38FN5O4/c1-28(2,3)31-22-16-25(33-10-13-36-14-11-33)32-34-24(23(17-35)30-27(22)34)15-19-7-6-8-21(29)20(19)18-38-26-9-4-5-12-37-26/h6-8,16,26,31,35H,4-5,9-15,17-18H2,1-3H3
InChIKeyCYUBNWOWLLTZKZ-UHFFFAOYSA-N
XLogP4.04
TPSA93.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol?
The IUPAC name of [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol (CID 121426185) is [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol.
What is the SMILES notation for [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol?
The canonical SMILES for [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol is CC(C)(C)Nc1cc(N2CCOCC2)nn2c(Cc3cccc(F)c3COC3CCCCO3)c(CO)nc12.
What is the InChIKey of [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol?
The InChIKey is CYUBNWOWLLTZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN5O4/c1-28(2,3)31-22-16-25(33-10-13-36-14-11-33)32-34-24(23(17-35)30-27(22)34)15-19-7-6-8-21(29)20(19)18-38-26-9-4-5-12-37-26/h6-8,16,26,31,35H,4-5,9-15,17-18H2,1-3H3.
What are the key properties of [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol?
[8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol has a molecular weight of 527.64 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol is sourced from PubChem (CID 121426185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).