3-[6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2,2-difluoropropan-1-ol

C21H27F2N5O4 — CID 157034441

IUPAC3-[6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2,2-difluoropropan-1-ol
SMILESCC(C)(C)Oc1ncc(-c2cc(OCC(F)(F)CO)c3nccn3n2)c(OC(C)(C)C)n1
InChIInChI=1S/C21H27F2N5O4/c1-19(2,3)31-17-13(10-25-18(26-17)32-20(4,5)6)14-9-15(30-12-21(22,23)11-29)16-24-7-8-28(16)27-14/h7-10,29H,11-12H2,1-6H3
InChIKeyJBSYHXSIEMYTMR-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.55
Rot. Bonds7

About 3-[6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2,2-difluoropropan-1-ol

3-[6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2,2-difluoropropan-1-ol (PubChem CID 157034441) has the molecular formula C21H27F2N5O4 and a molecular weight of 451.47 g/mol. Its IUPAC name is 3-[6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2,2-difluoropropan-1-ol
PubChem CID157034441
Molecular FormulaC21H27F2N5O4
Molecular Weight451.47 g/mol
Exact Mass451.20
IUPAC Name3-[6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2,2-difluoropropan-1-ol
SMILESCC(C)(C)Oc1ncc(-c2cc(OCC(F)(F)CO)c3nccn3n2)c(OC(C)(C)C)n1
InChIInChI=1S/C21H27F2N5O4/c1-19(2,3)31-17-13(10-25-18(26-17)32-20(4,5)6)14-9-15(30-12-21(22,23)11-29)16-24-7-8-28(16)27-14/h7-10,29H,11-12H2,1-6H3
InChIKeyJBSYHXSIEMYTMR-UHFFFAOYSA-N
XLogP3.55
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2,2-difluoropropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2,2-difluoropropan-1-ol (CID 157034441) is 3-[6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2,2-difluoropropan-1-ol is CC(C)(C)Oc1ncc(-c2cc(OCC(F)(F)CO)c3nccn3n2)c(OC(C)(C)C)n1.
What is the InChIKey of 3-[6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2,2-difluoropropan-1-ol?
The InChIKey is JBSYHXSIEMYTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O4/c1-19(2,3)31-17-13(10-25-18(26-17)32-20(4,5)6)14-9-15(30-12-21(22,23)11-29)16-24-7-8-28(16)27-14/h7-10,29H,11-12H2,1-6H3.
What are the key properties of 3-[6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2,2-difluoropropan-1-ol?
3-[6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2,2-difluoropropan-1-ol has a molecular weight of 451.47 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2,2-difluoropropan-1-ol is sourced from PubChem (CID 157034441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).